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

C18H32O2 — CID 145215456

IUPAC(1-methyl-4-pentyl-4-propylcyclohexyl) prop-2-enoate
SMILESC=CC(=O)OC1(C)CCC(CCC)(CCCCC)CC1
InChIInChI=1S/C18H32O2/c1-5-8-9-11-18(10-6-2)14-12-17(4,13-15-18)20-16(19)7-3/h7H,3,5-6,8-15H2,1-2,4H3
InChIKeyHDSYZUYBIBRGDG-UHFFFAOYSA-N
MW280.45 g/mol
LogP5.42
Rot. Bonds8

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

(1-methyl-4-pentyl-4-propylcyclohexyl) prop-2-enoate (PubChem CID 145215456) has the molecular formula C18H32O2 and a molecular weight of 280.45 g/mol. Its IUPAC name is (1-methyl-4-pentyl-4-propylcyclohexyl) prop-2-enoate.

Molecular Properties

Compound Name(1-methyl-4-pentyl-4-propylcyclohexyl) prop-2-enoate
PubChem CID145215456
Molecular FormulaC18H32O2
Molecular Weight280.45 g/mol
Exact Mass280.24
IUPAC Name(1-methyl-4-pentyl-4-propylcyclohexyl) prop-2-enoate
SMILESC=CC(=O)OC1(C)CCC(CCC)(CCCCC)CC1
InChIInChI=1S/C18H32O2/c1-5-8-9-11-18(10-6-2)14-12-17(4,13-15-18)20-16(19)7-3/h7H,3,5-6,8-15H2,1-2,4H3
InChIKeyHDSYZUYBIBRGDG-UHFFFAOYSA-N
XLogP5.42
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500280.45
LogP ≤ 55.42
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) 2-methylprop-2-enoate
CID 145215472
(1-pentylcyclobutyl)methyl prop-2-enoate
CID 141276106
(1-heptylcyclooctyl)methyl prop-2-enoate
CID 141276074
(1-propylcyclononyl) prop-2-enoate
CID 141276110
(3-butoxy-1-methylcyclopentyl) prop-2-enoate
CID 58844093
(1,1,4-trimethylsilinan-4-yl) prop-2-enoate
CID 18381221
(1-pentyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-yl) prop-2-enoate
CID 164546613
2-[4-butyl-1-(2-prop-2-enoyloxyethyl)cyclohexyl]ethyl prop-2-enoate
CID 129143051
3-[1-(2-carboxyethyl)-4,4-dioctadecylcyclohexyl]propanoic acid
CID 139787373
1-octyl-1-prop-2-enylcyclopropane
CID 134979265
(3-butyloxetan-3-yl)methyl prop-2-enoate
CID 23067252
[1-(5-methylhexyl)cyclopropyl]methyl prop-2-enoate
CID 141276054

Frequently Asked Questions

What is the IUPAC name of (1-methyl-4-pentyl-4-propylcyclohexyl) prop-2-enoate?
The IUPAC name of (1-methyl-4-pentyl-4-propylcyclohexyl) prop-2-enoate (CID 145215456) is (1-methyl-4-pentyl-4-propylcyclohexyl) prop-2-enoate.
What is the SMILES notation for (1-methyl-4-pentyl-4-propylcyclohexyl) prop-2-enoate?
The canonical SMILES for (1-methyl-4-pentyl-4-propylcyclohexyl) prop-2-enoate is C=CC(=O)OC1(C)CCC(CCC)(CCCCC)CC1.
What is the InChIKey of (1-methyl-4-pentyl-4-propylcyclohexyl) prop-2-enoate?
The InChIKey is HDSYZUYBIBRGDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O2/c1-5-8-9-11-18(10-6-2)14-12-17(4,13-15-18)20-16(19)7-3/h7H,3,5-6,8-15H2,1-2,4H3.
What are the key properties of (1-methyl-4-pentyl-4-propylcyclohexyl) prop-2-enoate?
(1-methyl-4-pentyl-4-propylcyclohexyl) prop-2-enoate has a molecular weight of 280.45 g/mol, XLogP of 5.42, 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) prop-2-enoate is sourced from PubChem (CID 145215456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).