(1-ethylcyclopentyl) 3-ethenyl-2,6-dihydroxybenzoate;(1-ethylcyclopentyl) 4-ethenyl-2,6-dihydroxybenzoate;(1-ethylcyclopentyl) 5-ethenyl-2,3-dihydroxybenzoate;(1-ethylcyclopentyl) 4-ethenyl-1-hydroxynaphthalene-2-carboxylate;(1-ethylcyclopentyl) 2-hydroxy-5-(2-methylprop-2-enoyloxy)benzoate

C86H104O20 — CID 165079428

IUPAC(1-ethylcyclopentyl) 3-ethenyl-2,6-dihydroxybenzoate;(1-ethylcyclopentyl) 4-ethenyl-2,6-dihydroxybenzoate;(1-ethylcyclopentyl) 5-ethenyl-2,3-dihydroxybenzoate;(1-ethylcyclopentyl) 4-ethenyl-1-hydroxynaphthalene-2-carboxylate;(1-ethylcyclopentyl) 2-hydroxy-5-(2-methylprop-2-enoyloxy)benzoate
SMILESC=C(C)C(=O)Oc1ccc(O)c(C(=O)OC2(CC)CCCC2)c1.C=Cc1cc(C(=O)OC2(CC)CCCC2)c(O)c2ccccc12.C=Cc1cc(O)c(C(=O)OC2(CC)CCCC2)c(O)c1.C=Cc1cc(O)c(O)c(C(=O)OC2(CC)CCCC2)c1.C=Cc1ccc(O)c(C(=O)OC2(CC)CCCC2)c1O
InChIInChI=1S/C20H22O3.C18H22O5.3C16H20O4/c1-3-14-13-17(18(21)16-10-6-5-9-15(14)16)19(22)23-20(4-2)11-7-8-12-20;1-4-18(9-5-6-10-18)23-17(21)14-11-13(7-8-15(14)19)22-16(20)12(2)3;1-3-11-7-8-12(17)13(14(11)18)15(19)20-16(4-2)9-5-6-10-16;1-3-11-9-12(17)14(13(18)10-11)15(19)20-16(4-2)7-5-6-8-16;1-3-11-9-12(14(18)13(17)10-11)15(19)20-16(4-2)7-5-6-8-16/h3,5-6,9-10,13,21H,1,4,7-8,11-12H2,2H3;7-8,11,19H,2,4-6,9-10H2,1,3H3;3,7-8,17-18H,1,4-6,9-10H2,2H3;2*3,9-10,17-18H,1,4-8H2,2H3
InChIKeyUWGPVGPANYZGBQ-UHFFFAOYSA-N
MW1457.76 g/mol
LogP19.68
Rot. Bonds21

About (1-ethylcyclopentyl) 3-ethenyl-2,6-dihydroxybenzoate;(1-ethylcyclopentyl) 4-ethenyl-2,6-dihydroxybenzoate;(1-ethylcyclopentyl) 5-ethenyl-2,3-dihydroxybenzoate;(1-ethylcyclopentyl) 4-ethenyl-1-hydroxynaphthalene-2-carboxylate;(1-ethylcyclopentyl) 2-hydroxy-5-(2-methylprop-2-enoyloxy)benzoate

(1-ethylcyclopentyl) 3-ethenyl-2,6-dihydroxybenzoate;(1-ethylcyclopentyl) 4-ethenyl-2,6-dihydroxybenzoate;(1-ethylcyclopentyl) 5-ethenyl-2,3-dihydroxybenzoate;(1-ethylcyclopentyl) 4-ethenyl-1-hydroxynaphthalene-2-carboxylate;(1-ethylcyclopentyl) 2-hydroxy-5-(2-methylprop-2-enoyloxy)benzoate (PubChem CID 165079428) has the molecular formula C86H104O20 and a molecular weight of 1457.76 g/mol. Its IUPAC name is (1-ethylcyclopentyl) 3-ethenyl-2,6-dihydroxybenzoate;(1-ethylcyclopentyl) 4-ethenyl-2,6-dihydroxybenzoate;(1-ethylcyclopentyl) 5-ethenyl-2,3-dihydroxybenzoate;(1-ethylcyclopentyl) 4-ethenyl-1-hydroxynaphthalene-2-carboxylate;(1-ethylcyclopentyl) 2-hydroxy-5-(2-methylprop-2-enoyloxy)benzoate.

Molecular Properties

Compound Name(1-ethylcyclopentyl) 3-ethenyl-2,6-dihydroxybenzoate;(1-ethylcyclopentyl) 4-ethenyl-2,6-dihydroxybenzoate;(1-ethylcyclopentyl) 5-ethenyl-2,3-dihydroxybenzoate;(1-ethylcyclopentyl) 4-ethenyl-1-hydroxynaphthalene-2-carboxylate;(1-ethylcyclopentyl) 2-hydroxy-5-(2-methylprop-2-enoyloxy)benzoate
PubChem CID165079428
Molecular FormulaC86H104O20
Molecular Weight1457.76 g/mol
Exact Mass1456.71
IUPAC Name(1-ethylcyclopentyl) 3-ethenyl-2,6-dihydroxybenzoate;(1-ethylcyclopentyl) 4-ethenyl-2,6-dihydroxybenzoate;(1-ethylcyclopentyl) 5-ethenyl-2,3-dihydroxybenzoate;(1-ethylcyclopentyl) 4-ethenyl-1-hydroxynaphthalene-2-carboxylate;(1-ethylcyclopentyl) 2-hydroxy-5-(2-methylprop-2-enoyloxy)benzoate
SMILESC=C(C)C(=O)Oc1ccc(O)c(C(=O)OC2(CC)CCCC2)c1.C=Cc1cc(C(=O)OC2(CC)CCCC2)c(O)c2ccccc12.C=Cc1cc(O)c(C(=O)OC2(CC)CCCC2)c(O)c1.C=Cc1cc(O)c(O)c(C(=O)OC2(CC)CCCC2)c1.C=Cc1ccc(O)c(C(=O)OC2(CC)CCCC2)c1O
InChIInChI=1S/C20H22O3.C18H22O5.3C16H20O4/c1-3-14-13-17(18(21)16-10-6-5-9-15(14)16)19(22)23-20(4-2)11-7-8-12-20;1-4-18(9-5-6-10-18)23-17(21)14-11-13(7-8-15(14)19)22-16(20)12(2)3;1-3-11-7-8-12(17)13(14(11)18)15(19)20-16(4-2)9-5-6-10-16;1-3-11-9-12(17)14(13(18)10-11)15(19)20-16(4-2)7-5-6-8-16;1-3-11-9-12(14(18)13(17)10-11)15(19)20-16(4-2)7-5-6-8-16/h3,5-6,9-10,13,21H,1,4,7-8,11-12H2,2H3;7-8,11,19H,2,4-6,9-10H2,1,3H3;3,7-8,17-18H,1,4-6,9-10H2,2H3;2*3,9-10,17-18H,1,4-8H2,2H3
InChIKeyUWGPVGPANYZGBQ-UHFFFAOYSA-N
XLogP19.68
TPSA319.64 Ų
H-Bond Donors8
H-Bond Acceptors20
Rotatable Bonds21
Heavy Atoms106
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001457.76
LogP ≤ 519.68
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (1-ethylcyclopentyl) 3-ethenyl-2,6-dihydroxybenzoate;(1-ethylcyclopentyl) 4-ethenyl-2,6-dihydroxybenzoate;(1-ethylcyclopentyl) 5-ethenyl-2,3-dihydroxybenzoate;(1-ethylcyclopentyl) 4-ethenyl-1-hydroxynaphthalene-2-carboxylate;(1-ethylcyclopentyl) 2-hydroxy-5-(2-methylprop-2-enoyloxy)benzoate with MolForge

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Related Compounds

(1-ethylcyclopentyl) 4-butan-2-yl-1-hydroxynaphthalene-2-carboxylate
CID 164739121
(1-ethylcyclopentyl) 2-methylprop-2-enoate;2-prop-1-en-2-ylphenol
CID 22119740
(1-ethylcyclopentyl) 3-ethenyl-5-hydroxybenzoate
CID 164960055
(1-naphthalen-2-ylcyclopentyl) 5-ethenyl-2-hydroxybenzoate
CID 165100881
phenyl 2-methylprop-2-enoate;styrene
CID 22227486
[2-(2-ethenylphenyl)-1-ethylcyclohexyl] 2-methylprop-2-enoate
CID 141175239
[4-(2-methylprop-2-enoyloxy)-3-propanoylphenyl] 2-methylprop-2-enoate
CID 169258545
(4-acetyloxy-3-ethenylphenyl) 2-methylprop-2-enoate
CID 118696254
[8-(benzotriazol-2-yl)-7-hydroxynaphthalen-2-yl] 2-methylprop-2-enoate
CID 22964457
1-O-(1-ethylcyclopentyl) 4-O-(6-methylnaphthalen-2-yl) 2-methylidenebutanedioate
CID 89113997
[4-[(3E)-hexa-3,5-dien-3-yl]phenyl] 2-methylprop-2-enoate
CID 126523851
methyl 5-ethenyl-2-[2-[2-(1-ethylcyclohexyl)oxycarbonyl-5-iodophenoxy]ethoxymethoxy]benzoate
CID 172518349

Frequently Asked Questions

What is the IUPAC name of (1-ethylcyclopentyl) 3-ethenyl-2,6-dihydroxybenzoate;(1-ethylcyclopentyl) 4-ethenyl-2,6-dihydroxybenzoate;(1-ethylcyclopentyl) 5-ethenyl-2,3-dihydroxybenzoate;(1-ethylcyclopentyl) 4-ethenyl-1-hydroxynaphthalene-2-carboxylate;(1-ethylcyclopentyl) 2-hydroxy-5-(2-methylprop-2-enoyloxy)benzoate?
The IUPAC name of (1-ethylcyclopentyl) 3-ethenyl-2,6-dihydroxybenzoate;(1-ethylcyclopentyl) 4-ethenyl-2,6-dihydroxybenzoate;(1-ethylcyclopentyl) 5-ethenyl-2,3-dihydroxybenzoate;(1-ethylcyclopentyl) 4-ethenyl-1-hydroxynaphthalene-2-carboxylate;(1-ethylcyclopentyl) 2-hydroxy-5-(2-methylprop-2-enoyloxy)benzoate (CID 165079428) is (1-ethylcyclopentyl) 3-ethenyl-2,6-dihydroxybenzoate;(1-ethylcyclopentyl) 4-ethenyl-2,6-dihydroxybenzoate;(1-ethylcyclopentyl) 5-ethenyl-2,3-dihydroxybenzoate;(1-ethylcyclopentyl) 4-ethenyl-1-hydroxynaphthalene-2-carboxylate;(1-ethylcyclopentyl) 2-hydroxy-5-(2-methylprop-2-enoyloxy)benzoate.
What is the SMILES notation for (1-ethylcyclopentyl) 3-ethenyl-2,6-dihydroxybenzoate;(1-ethylcyclopentyl) 4-ethenyl-2,6-dihydroxybenzoate;(1-ethylcyclopentyl) 5-ethenyl-2,3-dihydroxybenzoate;(1-ethylcyclopentyl) 4-ethenyl-1-hydroxynaphthalene-2-carboxylate;(1-ethylcyclopentyl) 2-hydroxy-5-(2-methylprop-2-enoyloxy)benzoate?
The canonical SMILES for (1-ethylcyclopentyl) 3-ethenyl-2,6-dihydroxybenzoate;(1-ethylcyclopentyl) 4-ethenyl-2,6-dihydroxybenzoate;(1-ethylcyclopentyl) 5-ethenyl-2,3-dihydroxybenzoate;(1-ethylcyclopentyl) 4-ethenyl-1-hydroxynaphthalene-2-carboxylate;(1-ethylcyclopentyl) 2-hydroxy-5-(2-methylprop-2-enoyloxy)benzoate is C=C(C)C(=O)Oc1ccc(O)c(C(=O)OC2(CC)CCCC2)c1.C=Cc1cc(C(=O)OC2(CC)CCCC2)c(O)c2ccccc12.C=Cc1cc(O)c(C(=O)OC2(CC)CCCC2)c(O)c1.C=Cc1cc(O)c(O)c(C(=O)OC2(CC)CCCC2)c1.C=Cc1ccc(O)c(C(=O)OC2(CC)CCCC2)c1O.
What is the InChIKey of (1-ethylcyclopentyl) 3-ethenyl-2,6-dihydroxybenzoate;(1-ethylcyclopentyl) 4-ethenyl-2,6-dihydroxybenzoate;(1-ethylcyclopentyl) 5-ethenyl-2,3-dihydroxybenzoate;(1-ethylcyclopentyl) 4-ethenyl-1-hydroxynaphthalene-2-carboxylate;(1-ethylcyclopentyl) 2-hydroxy-5-(2-methylprop-2-enoyloxy)benzoate?
The InChIKey is UWGPVGPANYZGBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O3.C18H22O5.3C16H20O4/c1-3-14-13-17(18(21)16-10-6-5-9-15(14)16)19(22)23-20(4-2)11-7-8-12-20;1-4-18(9-5-6-10-18)23-17(21)14-11-13(7-8-15(14)19)22-16(20)12(2)3;1-3-11-7-8-12(17)13(14(11)18)15(19)20-16(4-2)9-5-6-10-16;1-3-11-9-12(17)14(13(18)10-11)15(19)20-16(4-2)7-5-6-8-16;1-3-11-9-12(14(18)13(17)10-11)15(19)20-16(4-2)7-5-6-8-16/h3,5-6,9-10,13,21H,1,4,7-8,11-12H2,2H3;7-8,11,19H,2,4-6,9-10H2,1,3H3;3,7-8,17-18H,1,4-6,9-10H2,2H3;2*3,9-10,17-18H,1,4-8H2,2H3.
What are the key properties of (1-ethylcyclopentyl) 3-ethenyl-2,6-dihydroxybenzoate;(1-ethylcyclopentyl) 4-ethenyl-2,6-dihydroxybenzoate;(1-ethylcyclopentyl) 5-ethenyl-2,3-dihydroxybenzoate;(1-ethylcyclopentyl) 4-ethenyl-1-hydroxynaphthalene-2-carboxylate;(1-ethylcyclopentyl) 2-hydroxy-5-(2-methylprop-2-enoyloxy)benzoate?
(1-ethylcyclopentyl) 3-ethenyl-2,6-dihydroxybenzoate;(1-ethylcyclopentyl) 4-ethenyl-2,6-dihydroxybenzoate;(1-ethylcyclopentyl) 5-ethenyl-2,3-dihydroxybenzoate;(1-ethylcyclopentyl) 4-ethenyl-1-hydroxynaphthalene-2-carboxylate;(1-ethylcyclopentyl) 2-hydroxy-5-(2-methylprop-2-enoyloxy)benzoate has a molecular weight of 1457.76 g/mol, XLogP of 19.68, 21 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethylcyclopentyl) 3-ethenyl-2,6-dihydroxybenzoate;(1-ethylcyclopentyl) 4-ethenyl-2,6-dihydroxybenzoate;(1-ethylcyclopentyl) 5-ethenyl-2,3-dihydroxybenzoate;(1-ethylcyclopentyl) 4-ethenyl-1-hydroxynaphthalene-2-carboxylate;(1-ethylcyclopentyl) 2-hydroxy-5-(2-methylprop-2-enoyloxy)benzoate is sourced from PubChem (CID 165079428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).