1-adamantyl 2-methylprop-2-enoate;3-(1-adamantyl)pentan-3-yl 2-methylprop-2-enoate;(1-tert-butylcyclopentyl) 2-methylprop-2-enoate;1-(1-ethylcyclooctyl)-3-methylbut-3-en-2-one

C61H98O7 — CID 161115240

IUPAC1-adamantyl 2-methylprop-2-enoate;3-(1-adamantyl)pentan-3-yl 2-methylprop-2-enoate;(1-tert-butylcyclopentyl) 2-methylprop-2-enoate;1-(1-ethylcyclooctyl)-3-methylbut-3-en-2-one
SMILESC=C(C)C(=O)CC1(CC)CCCCCCC1.C=C(C)C(=O)OC(CC)(CC)C12CC3CC(CC(C3)C1)C2.C=C(C)C(=O)OC1(C(C)(C)C)CCCC1.C=C(C)C(=O)OC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H30O2.C15H26O.C14H20O2.C13H22O2/c1-5-19(6-2,21-17(20)13(3)4)18-10-14-7-15(11-18)9-16(8-14)12-18;1-4-15(12-14(16)13(2)3)10-8-6-5-7-9-11-15;1-9(2)13(15)16-14-6-10-3-11(7-14)5-12(4-10)8-14;1-10(2)11(14)15-13(12(3,4)5)8-6-7-9-13/h14-16H,3,5-12H2,1-2,4H3;2,4-12H2,1,3H3;10-12H,1,3-8H2,2H3;1,6-9H2,2-5H3
InChIKeyUKFRBHBAETZQPM-UHFFFAOYSA-N
MW943.45 g/mol
LogP16.08
Rot. Bonds13

About 1-adamantyl 2-methylprop-2-enoate;3-(1-adamantyl)pentan-3-yl 2-methylprop-2-enoate;(1-tert-butylcyclopentyl) 2-methylprop-2-enoate;1-(1-ethylcyclooctyl)-3-methylbut-3-en-2-one

1-adamantyl 2-methylprop-2-enoate;3-(1-adamantyl)pentan-3-yl 2-methylprop-2-enoate;(1-tert-butylcyclopentyl) 2-methylprop-2-enoate;1-(1-ethylcyclooctyl)-3-methylbut-3-en-2-one (PubChem CID 161115240) has the molecular formula C61H98O7 and a molecular weight of 943.45 g/mol. Its IUPAC name is 1-adamantyl 2-methylprop-2-enoate;3-(1-adamantyl)pentan-3-yl 2-methylprop-2-enoate;(1-tert-butylcyclopentyl) 2-methylprop-2-enoate;1-(1-ethylcyclooctyl)-3-methylbut-3-en-2-one.

Molecular Properties

Compound Name1-adamantyl 2-methylprop-2-enoate;3-(1-adamantyl)pentan-3-yl 2-methylprop-2-enoate;(1-tert-butylcyclopentyl) 2-methylprop-2-enoate;1-(1-ethylcyclooctyl)-3-methylbut-3-en-2-one
PubChem CID161115240
Molecular FormulaC61H98O7
Molecular Weight943.45 g/mol
Exact Mass942.73
IUPAC Name1-adamantyl 2-methylprop-2-enoate;3-(1-adamantyl)pentan-3-yl 2-methylprop-2-enoate;(1-tert-butylcyclopentyl) 2-methylprop-2-enoate;1-(1-ethylcyclooctyl)-3-methylbut-3-en-2-one
SMILESC=C(C)C(=O)CC1(CC)CCCCCCC1.C=C(C)C(=O)OC(CC)(CC)C12CC3CC(CC(C3)C1)C2.C=C(C)C(=O)OC1(C(C)(C)C)CCCC1.C=C(C)C(=O)OC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H30O2.C15H26O.C14H20O2.C13H22O2/c1-5-19(6-2,21-17(20)13(3)4)18-10-14-7-15(11-18)9-16(8-14)12-18;1-4-15(12-14(16)13(2)3)10-8-6-5-7-9-11-15;1-9(2)13(15)16-14-6-10-3-11(7-14)5-12(4-10)8-14;1-10(2)11(14)15-13(12(3,4)5)8-6-7-9-13/h14-16H,3,5-12H2,1-2,4H3;2,4-12H2,1,3H3;10-12H,1,3-8H2,2H3;1,6-9H2,2-5H3
InChIKeyUKFRBHBAETZQPM-UHFFFAOYSA-N
XLogP16.08
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500943.45
LogP ≤ 516.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-adamantyl 2-methylprop-2-enoate;3-(1-adamantyl)pentan-3-yl 2-methylprop-2-enoate;(1-tert-butylcyclopentyl) 2-methylprop-2-enoate;1-(1-ethylcyclooctyl)-3-methylbut-3-en-2-one?
The IUPAC name of 1-adamantyl 2-methylprop-2-enoate;3-(1-adamantyl)pentan-3-yl 2-methylprop-2-enoate;(1-tert-butylcyclopentyl) 2-methylprop-2-enoate;1-(1-ethylcyclooctyl)-3-methylbut-3-en-2-one (CID 161115240) is 1-adamantyl 2-methylprop-2-enoate;3-(1-adamantyl)pentan-3-yl 2-methylprop-2-enoate;(1-tert-butylcyclopentyl) 2-methylprop-2-enoate;1-(1-ethylcyclooctyl)-3-methylbut-3-en-2-one.
What is the SMILES notation for 1-adamantyl 2-methylprop-2-enoate;3-(1-adamantyl)pentan-3-yl 2-methylprop-2-enoate;(1-tert-butylcyclopentyl) 2-methylprop-2-enoate;1-(1-ethylcyclooctyl)-3-methylbut-3-en-2-one?
The canonical SMILES for 1-adamantyl 2-methylprop-2-enoate;3-(1-adamantyl)pentan-3-yl 2-methylprop-2-enoate;(1-tert-butylcyclopentyl) 2-methylprop-2-enoate;1-(1-ethylcyclooctyl)-3-methylbut-3-en-2-one is C=C(C)C(=O)CC1(CC)CCCCCCC1.C=C(C)C(=O)OC(CC)(CC)C12CC3CC(CC(C3)C1)C2.C=C(C)C(=O)OC1(C(C)(C)C)CCCC1.C=C(C)C(=O)OC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-adamantyl 2-methylprop-2-enoate;3-(1-adamantyl)pentan-3-yl 2-methylprop-2-enoate;(1-tert-butylcyclopentyl) 2-methylprop-2-enoate;1-(1-ethylcyclooctyl)-3-methylbut-3-en-2-one?
The InChIKey is UKFRBHBAETZQPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O2.C15H26O.C14H20O2.C13H22O2/c1-5-19(6-2,21-17(20)13(3)4)18-10-14-7-15(11-18)9-16(8-14)12-18;1-4-15(12-14(16)13(2)3)10-8-6-5-7-9-11-15;1-9(2)13(15)16-14-6-10-3-11(7-14)5-12(4-10)8-14;1-10(2)11(14)15-13(12(3,4)5)8-6-7-9-13/h14-16H,3,5-12H2,1-2,4H3;2,4-12H2,1,3H3;10-12H,1,3-8H2,2H3;1,6-9H2,2-5H3.
What are the key properties of 1-adamantyl 2-methylprop-2-enoate;3-(1-adamantyl)pentan-3-yl 2-methylprop-2-enoate;(1-tert-butylcyclopentyl) 2-methylprop-2-enoate;1-(1-ethylcyclooctyl)-3-methylbut-3-en-2-one?
1-adamantyl 2-methylprop-2-enoate;3-(1-adamantyl)pentan-3-yl 2-methylprop-2-enoate;(1-tert-butylcyclopentyl) 2-methylprop-2-enoate;1-(1-ethylcyclooctyl)-3-methylbut-3-en-2-one has a molecular weight of 943.45 g/mol, XLogP of 16.08, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantyl 2-methylprop-2-enoate;3-(1-adamantyl)pentan-3-yl 2-methylprop-2-enoate;(1-tert-butylcyclopentyl) 2-methylprop-2-enoate;1-(1-ethylcyclooctyl)-3-methylbut-3-en-2-one is sourced from PubChem (CID 161115240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).