3-(cyclohexylmethoxycarbonyl)henicos-5-enoate

C29H51O4- — CID 139595465

IUPAC3-(cyclohexylmethoxycarbonyl)henicos-5-enoate
SMILESCCCCCCCCCCCCCCCC=CCC(CC(=O)[O-])C(=O)OCC1CCCCC1
InChIInChI=1S/C29H52O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-27(24-28(30)31)29(32)33-25-26-21-18-17-19-22-26/h16,20,26-27H,2-15,17-19,21-25H2,1H3,(H,30,31)/p-1
InChIKeyISVGYZNMDOGTBA-UHFFFAOYSA-M
MW463.72 g/mol
LogP7.29
Rot. Bonds21

About 3-(cyclohexylmethoxycarbonyl)henicos-5-enoate

3-(cyclohexylmethoxycarbonyl)henicos-5-enoate (PubChem CID 139595465) has the molecular formula C29H51O4- and a molecular weight of 463.72 g/mol. Its IUPAC name is 3-(cyclohexylmethoxycarbonyl)henicos-5-enoate.

Molecular Properties

Compound Name3-(cyclohexylmethoxycarbonyl)henicos-5-enoate
PubChem CID139595465
Molecular FormulaC29H51O4-
Molecular Weight463.72 g/mol
Exact Mass463.38
IUPAC Name3-(cyclohexylmethoxycarbonyl)henicos-5-enoate
SMILESCCCCCCCCCCCCCCCC=CCC(CC(=O)[O-])C(=O)OCC1CCCCC1
InChIInChI=1S/C29H52O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-27(24-28(30)31)29(32)33-25-26-21-18-17-19-22-26/h16,20,26-27H,2-15,17-19,21-25H2,1H3,(H,30,31)/p-1
InChIKeyISVGYZNMDOGTBA-UHFFFAOYSA-M
XLogP7.29
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.72
LogP ≤ 57.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-cyclohexyloxy-2-oxoethyl)icos-4-enoate
CID 139597490
dipotassium;2-[(E)-tetradec-2-enyl]butanedioate
CID 6453440
dipotassium;2-oct-2-enylbutanedioate
CID 138395843
5-O-(cyclohexylmethyl) 1-O-[(E)-dec-4-enyl] pentanedioate
CID 91694414
cyclohexane-1,2-diamine;bis((Z)-octadec-9-enoate);platinum(2+)
CID 160782423
cycloheptylmethyl tridecanoate
CID 54548120
2-[2-(4-methylcyclohexyl)oxy-2-oxoethyl]icos-4-enoic acid
CID 74934313
potassium (E)-3-carboxytricos-11-enoate
CID 101278038
potassium (E)-3-carboxytricos-12-enoate
CID 101278039
4-O-(cyclohexylmethyl) 1-O-heptadecyl (E)-but-2-enedioate
CID 91700938
cycloheptylmethyl hexanoate
CID 54549126
cyclohexylmethyl 2-(aminomethyl)butanoate
CID 65218100

Frequently Asked Questions

What is the IUPAC name of 3-(cyclohexylmethoxycarbonyl)henicos-5-enoate?
The IUPAC name of 3-(cyclohexylmethoxycarbonyl)henicos-5-enoate (CID 139595465) is 3-(cyclohexylmethoxycarbonyl)henicos-5-enoate.
What is the SMILES notation for 3-(cyclohexylmethoxycarbonyl)henicos-5-enoate?
The canonical SMILES for 3-(cyclohexylmethoxycarbonyl)henicos-5-enoate is CCCCCCCCCCCCCCCC=CCC(CC(=O)[O-])C(=O)OCC1CCCCC1.
What is the InChIKey of 3-(cyclohexylmethoxycarbonyl)henicos-5-enoate?
The InChIKey is ISVGYZNMDOGTBA-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H52O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-27(24-28(30)31)29(32)33-25-26-21-18-17-19-22-26/h16,20,26-27H,2-15,17-19,21-25H2,1H3,(H,30,31)/p-1.
What are the key properties of 3-(cyclohexylmethoxycarbonyl)henicos-5-enoate?
3-(cyclohexylmethoxycarbonyl)henicos-5-enoate has a molecular weight of 463.72 g/mol, XLogP of 7.29, 21 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclohexylmethoxycarbonyl)henicos-5-enoate is sourced from PubChem (CID 139595465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).