(1-methyl-4-pentyl-4-propylcyclohexyl) 2-methylprop-2-enoate

C19H34O2 — CID 145215472

IUPAC(1-methyl-4-pentyl-4-propylcyclohexyl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1(C)CCC(CCC)(CCCCC)CC1
InChIInChI=1S/C19H34O2/c1-6-8-9-11-19(10-7-2)14-12-18(5,13-15-19)21-17(20)16(3)4/h3,6-15H2,1-2,4-5H3
InChIKeyRJBJMLBTLTWUBA-UHFFFAOYSA-N
MW294.48 g/mol
LogP5.81
Rot. Bonds8

About (1-methyl-4-pentyl-4-propylcyclohexyl) 2-methylprop-2-enoate

(1-methyl-4-pentyl-4-propylcyclohexyl) 2-methylprop-2-enoate (PubChem CID 145215472) has the molecular formula C19H34O2 and a molecular weight of 294.48 g/mol. Its IUPAC name is (1-methyl-4-pentyl-4-propylcyclohexyl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(1-methyl-4-pentyl-4-propylcyclohexyl) 2-methylprop-2-enoate
PubChem CID145215472
Molecular FormulaC19H34O2
Molecular Weight294.48 g/mol
Exact Mass294.26
IUPAC Name(1-methyl-4-pentyl-4-propylcyclohexyl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1(C)CCC(CCC)(CCCCC)CC1
InChIInChI=1S/C19H34O2/c1-6-8-9-11-19(10-7-2)14-12-18(5,13-15-19)21-17(20)16(3)4/h3,6-15H2,1-2,4-5H3
InChIKeyRJBJMLBTLTWUBA-UHFFFAOYSA-N
XLogP5.81
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.48
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(1-methyl-4-pentyl-4-propylcyclohexyl) prop-2-enoate
CID 145215456
3-(3-propyloxetan-3-yl)propyl 2-methylprop-2-enoate
CID 142694649
(1-ethylcyclohexyl) 2-methylprop-2-enoate;(1-ethylcyclopentyl) 2-methylprop-2-enoate;(1-methylcyclohexyl) 2-methylprop-2-enoate;(1-methylcyclopentyl) 2-methylprop-2-enoate;(1-propan-2-ylcyclohexyl) 2-methylprop-2-enoate;(1-propan-2-ylcyclopentyl) 2-methylprop-2-enoate;(1-propylcyclohexyl) 2-methylprop-2-enoate;(1-propylcyclopentyl) 2-methylprop-2-enoate
CID 161185628
3-[1-(2-carboxyethyl)-4,4-dioctadecylcyclohexyl]propanoic acid
CID 139787373
[4-(2-methoxyethoxy)-1-methylcyclohexyl] 2-methylprop-2-enoate
CID 135225189
2-(1-dodecylcyclopropyl)acetic acid
CID 21495392
3-(2-methylprop-2-enoyloxy)propyl 4-pentylbicyclo[2.2.2]octane-1-carboxylate
CID 25033210
(1-butyl-2,3,3a,4,5,6,7,7a-octahydroinden-1-yl) 2-methylprop-2-enoate
CID 164546899
2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate;tridecane
CID 87383190
1-ethyl-1-propylcyclopentane;3-methylbut-3-en-2-one
CID 144910534
(4-methyl-1-phenacylthian-1-ium-4-yl) 2-methylprop-2-enoate bromide
CID 161170213
(3-propyl-7-oxabicyclo[4.1.0]heptan-3-yl) 2-methylprop-2-enoate
CID 139845851

Frequently Asked Questions

What is the IUPAC name of (1-methyl-4-pentyl-4-propylcyclohexyl) 2-methylprop-2-enoate?
The IUPAC name of (1-methyl-4-pentyl-4-propylcyclohexyl) 2-methylprop-2-enoate (CID 145215472) is (1-methyl-4-pentyl-4-propylcyclohexyl) 2-methylprop-2-enoate.
What is the SMILES notation for (1-methyl-4-pentyl-4-propylcyclohexyl) 2-methylprop-2-enoate?
The canonical SMILES for (1-methyl-4-pentyl-4-propylcyclohexyl) 2-methylprop-2-enoate is C=C(C)C(=O)OC1(C)CCC(CCC)(CCCCC)CC1.
What is the InChIKey of (1-methyl-4-pentyl-4-propylcyclohexyl) 2-methylprop-2-enoate?
The InChIKey is RJBJMLBTLTWUBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34O2/c1-6-8-9-11-19(10-7-2)14-12-18(5,13-15-19)21-17(20)16(3)4/h3,6-15H2,1-2,4-5H3.
What are the key properties of (1-methyl-4-pentyl-4-propylcyclohexyl) 2-methylprop-2-enoate?
(1-methyl-4-pentyl-4-propylcyclohexyl) 2-methylprop-2-enoate has a molecular weight of 294.48 g/mol, XLogP of 5.81, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methyl-4-pentyl-4-propylcyclohexyl) 2-methylprop-2-enoate is sourced from PubChem (CID 145215472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).