2-cyclohexyloxypent-3-enoyl 2,6,10-trimethylundec-9-enoate

C25H42O4 — CID 91422864

IUPAC2-cyclohexyloxypent-3-enoyl 2,6,10-trimethylundec-9-enoate
SMILESCC=CC(OC1CCCCC1)C(=O)OC(=O)C(C)CCCC(C)CCC=C(C)C
InChIInChI=1S/C25H42O4/c1-6-12-23(28-22-17-8-7-9-18-22)25(27)29-24(26)21(5)16-11-15-20(4)14-10-13-19(2)3/h6,12-13,20-23H,7-11,14-18H2,1-5H3
InChIKeyJIFMECWXAGVGKQ-UHFFFAOYSA-N
MW406.61 g/mol
LogP6.54
Rot. Bonds12

About 2-cyclohexyloxypent-3-enoyl 2,6,10-trimethylundec-9-enoate

2-cyclohexyloxypent-3-enoyl 2,6,10-trimethylundec-9-enoate (PubChem CID 91422864) has the molecular formula C25H42O4 and a molecular weight of 406.61 g/mol. Its IUPAC name is 2-cyclohexyloxypent-3-enoyl 2,6,10-trimethylundec-9-enoate.

Molecular Properties

Compound Name2-cyclohexyloxypent-3-enoyl 2,6,10-trimethylundec-9-enoate
PubChem CID91422864
Molecular FormulaC25H42O4
Molecular Weight406.61 g/mol
Exact Mass406.31
IUPAC Name2-cyclohexyloxypent-3-enoyl 2,6,10-trimethylundec-9-enoate
SMILESCC=CC(OC1CCCCC1)C(=O)OC(=O)C(C)CCCC(C)CCC=C(C)C
InChIInChI=1S/C25H42O4/c1-6-12-23(28-22-17-8-7-9-18-22)25(27)29-24(26)21(5)16-11-15-20(4)14-10-13-19(2)3/h6,12-13,20-23H,7-11,14-18H2,1-5H3
InChIKeyJIFMECWXAGVGKQ-UHFFFAOYSA-N
XLogP6.54
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.61
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-cyclohexyloxypent-3-enoyl 2,6,10-trimethylundec-9-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Carvyl palmitate
CID 73425517
Cespitulactone A Monoacetate
CID 44410615
[(2S,6R)-2-(2-methylcyclohex-2-en-1-yl)-5-oxo-2H-pyran-6-yl]methyl (Z)-octadec-9-enoate
CID 44376078
[(2S,3S)-6-oxo-2-[(E)-prop-1-enyl]-2,3-dihydropyran-3-yl] (2R)-2-methyloctanoate
CID 163045766
[6-(2-methylcyclohex-2-en-1-yl)-5-oxo-2H-pyran-2-yl]methyl acetate
CID 14802848
[(2S,6R)-6-(2-methylcyclohex-2-en-1-yl)-5-oxo-2H-pyran-2-yl]methyl acetate
CID 14802849
[(2S,6R)-6-(2-methylcyclohex-2-en-1-yl)-5-oxo-2H-pyran-2-yl]methyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
CID 15024572
Ethyl 2-oxabicyclo[2.2.2]oct-5-ene-3-carboxylate
CID 68029519
[(2S,6R)-6-(2-methylcyclohex-2-en-1-yl)-5-oxo-2H-pyran-2-yl]methyl (Z)-octadec-9-enoate
CID 15024570
[(2S,6R)-6-(2-methylcyclohex-2-en-1-yl)-5-oxo-2H-pyran-2-yl]methyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
CID 15024571
[(3R,6S,8R)-6-(2-methylcyclohex-2-en-1-yl)-1,7-dioxaspiro[2.5]oct-4-en-8-yl]methyl (Z)-octadec-9-enoate
CID 44356268
2-methyloctanoic acid 6-oxo-2-propenyl-3,6-dihydro-2H-pyran-3-yl ester
CID 10565749

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyloxypent-3-enoyl 2,6,10-trimethylundec-9-enoate?
The IUPAC name of 2-cyclohexyloxypent-3-enoyl 2,6,10-trimethylundec-9-enoate (CID 91422864) is 2-cyclohexyloxypent-3-enoyl 2,6,10-trimethylundec-9-enoate.
What is the SMILES notation for 2-cyclohexyloxypent-3-enoyl 2,6,10-trimethylundec-9-enoate?
The canonical SMILES for 2-cyclohexyloxypent-3-enoyl 2,6,10-trimethylundec-9-enoate is CC=CC(OC1CCCCC1)C(=O)OC(=O)C(C)CCCC(C)CCC=C(C)C.
What is the InChIKey of 2-cyclohexyloxypent-3-enoyl 2,6,10-trimethylundec-9-enoate?
The InChIKey is JIFMECWXAGVGKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42O4/c1-6-12-23(28-22-17-8-7-9-18-22)25(27)29-24(26)21(5)16-11-15-20(4)14-10-13-19(2)3/h6,12-13,20-23H,7-11,14-18H2,1-5H3.
What are the key properties of 2-cyclohexyloxypent-3-enoyl 2,6,10-trimethylundec-9-enoate?
2-cyclohexyloxypent-3-enoyl 2,6,10-trimethylundec-9-enoate has a molecular weight of 406.61 g/mol, XLogP of 6.54, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyloxypent-3-enoyl 2,6,10-trimethylundec-9-enoate is sourced from PubChem (CID 91422864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).