[1-(6-methylheptyl)cyclohexyl]methyl prop-2-enoate

C18H32O2 — CID 141276062

IUPAC[1-(6-methylheptyl)cyclohexyl]methyl prop-2-enoate
SMILESC=CC(=O)OCC1(CCCCCC(C)C)CCCCC1
InChIInChI=1S/C18H32O2/c1-4-17(19)20-15-18(13-9-6-10-14-18)12-8-5-7-11-16(2)3/h4,16H,1,5-15H2,2-3H3
InChIKeyXMBFXZLCBPWAEW-UHFFFAOYSA-N
MW280.45 g/mol
LogP5.27
Rot. Bonds9

About [1-(6-methylheptyl)cyclohexyl]methyl prop-2-enoate

[1-(6-methylheptyl)cyclohexyl]methyl prop-2-enoate (PubChem CID 141276062) has the molecular formula C18H32O2 and a molecular weight of 280.45 g/mol. Its IUPAC name is [1-(6-methylheptyl)cyclohexyl]methyl prop-2-enoate.

Molecular Properties

Compound Name[1-(6-methylheptyl)cyclohexyl]methyl prop-2-enoate
PubChem CID141276062
Molecular FormulaC18H32O2
Molecular Weight280.45 g/mol
Exact Mass280.24
IUPAC Name[1-(6-methylheptyl)cyclohexyl]methyl prop-2-enoate
SMILESC=CC(=O)OCC1(CCCCCC(C)C)CCCCC1
InChIInChI=1S/C18H32O2/c1-4-17(19)20-15-18(13-9-6-10-14-18)12-8-5-7-11-16(2)3/h4,16H,1,5-15H2,2-3H3
InChIKeyXMBFXZLCBPWAEW-UHFFFAOYSA-N
XLogP5.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500280.45
LogP ≤ 55.27
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-(5-methylhexyl)cyclopropyl]methyl prop-2-enoate
CID 141276054
(1-heptylcyclooctyl)methyl prop-2-enoate
CID 141276074
(1-pentylcyclobutyl)methyl prop-2-enoate
CID 141276106
6-methylheptyl prop-2-enoate;oxirane
CID 159134071
6-methylheptyl prop-2-enoate;prop-2-enamide
CID 6452299
(Z)-but-2-enedioic acid;6-methylheptyl prop-2-enoate
CID 174829872
isocyanic acid;6-methylheptyl prop-2-enoate
CID 175511930
(3-butyloxetan-3-yl)methyl prop-2-enoate
CID 23067252
[1-(6-methylheptyl)cyclooctyl] 2-methylprop-2-enoate
CID 140866507
[1,2,2-tris(hydroxymethyl)cyclodecyl]methyl prop-2-enoate
CID 118386791
1-(6-methylheptyl)-2-(10-methylundecyl)cyclohexane-1,2-dicarboxylic acid
CID 151307557
[1-(4-methylpentyl)cyclopentyl]methanamine
CID 83169041

Frequently Asked Questions

What is the IUPAC name of [1-(6-methylheptyl)cyclohexyl]methyl prop-2-enoate?
The IUPAC name of [1-(6-methylheptyl)cyclohexyl]methyl prop-2-enoate (CID 141276062) is [1-(6-methylheptyl)cyclohexyl]methyl prop-2-enoate.
What is the SMILES notation for [1-(6-methylheptyl)cyclohexyl]methyl prop-2-enoate?
The canonical SMILES for [1-(6-methylheptyl)cyclohexyl]methyl prop-2-enoate is C=CC(=O)OCC1(CCCCCC(C)C)CCCCC1.
What is the InChIKey of [1-(6-methylheptyl)cyclohexyl]methyl prop-2-enoate?
The InChIKey is XMBFXZLCBPWAEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O2/c1-4-17(19)20-15-18(13-9-6-10-14-18)12-8-5-7-11-16(2)3/h4,16H,1,5-15H2,2-3H3.
What are the key properties of [1-(6-methylheptyl)cyclohexyl]methyl prop-2-enoate?
[1-(6-methylheptyl)cyclohexyl]methyl prop-2-enoate has a molecular weight of 280.45 g/mol, XLogP of 5.27, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(6-methylheptyl)cyclohexyl]methyl prop-2-enoate is sourced from PubChem (CID 141276062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).