[(3E)-penta-1,3-dienyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate

C21H34O2 — CID 88674306

IUPAC[(3E)-penta-1,3-dienyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
SMILESC/C=C/C=COC(=O)C1CCC(C2CCC(CCC)CC2)CC1
InChIInChI=1S/C21H34O2/c1-3-5-6-16-23-21(22)20-14-12-19(13-15-20)18-10-8-17(7-4-2)9-11-18/h3,5-6,16-20H,4,7-15H2,1-2H3/b5-3+,16-6?
InChIKeyZNABNZDPPMYHQU-DVJPBLQZSA-N
MW318.50 g/mol
LogP6.03
Rot. Bonds6

About [(3E)-penta-1,3-dienyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate

[(3E)-penta-1,3-dienyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate (PubChem CID 88674306) has the molecular formula C21H34O2 and a molecular weight of 318.50 g/mol. Its IUPAC name is [(3E)-penta-1,3-dienyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name[(3E)-penta-1,3-dienyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
PubChem CID88674306
Molecular FormulaC21H34O2
Molecular Weight318.50 g/mol
Exact Mass318.26
IUPAC Name[(3E)-penta-1,3-dienyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
SMILESC/C=C/C=COC(=O)C1CCC(C2CCC(CCC)CC2)CC1
InChIInChI=1S/C21H34O2/c1-3-5-6-16-23-21(22)20-14-12-19(13-15-20)18-10-8-17(7-4-2)9-11-18/h3,5-6,16-20H,4,7-15H2,1-2H3/b5-3+,16-6?
InChIKeyZNABNZDPPMYHQU-DVJPBLQZSA-N
XLogP6.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.50
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze [(3E)-penta-1,3-dienyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate 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

[(2S)-pentan-2-yl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
CID 70455312
methyl 4-[2-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]ethyl]cyclohexane-1-carboxylate
CID 70376540
3-chloro-1-[4-(4-propylcyclohexyl)cyclohexyl]propan-1-one
CID 175787154
(4-hexylcyclohexyl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
CID 23334615
[4-(1,3,3,3-tetrafluoroprop-1-enyl)cyclohexyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
CID 123669151
4-buta-1,3-dien-2-yloxybutyl 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
CID 88949927
[4-(2,2,2-trifluoroacetyl)oxycyclohexyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
CID 20615037
(4-acetyloxyphenyl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
CID 23335039
ethane;(4-prop-2-enoyloxyphenyl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
CID 142301465
bis[4-(4-propylcyclohexyl)cyclohexyl] carbonate
CID 70479427
2-[4-(4-propylcyclohexyl)cyclohexyl]ethyl acetate
CID 69125498
propan-2-yl 4-butylcyclohexane-1-carboxylate
CID 60643355

Frequently Asked Questions

What is the IUPAC name of [(3E)-penta-1,3-dienyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate?
The IUPAC name of [(3E)-penta-1,3-dienyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate (CID 88674306) is [(3E)-penta-1,3-dienyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate.
What is the SMILES notation for [(3E)-penta-1,3-dienyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate?
The canonical SMILES for [(3E)-penta-1,3-dienyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate is C/C=C/C=COC(=O)C1CCC(C2CCC(CCC)CC2)CC1.
What is the InChIKey of [(3E)-penta-1,3-dienyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate?
The InChIKey is ZNABNZDPPMYHQU-DVJPBLQZSA-N. The full InChI is InChI=1S/C21H34O2/c1-3-5-6-16-23-21(22)20-14-12-19(13-15-20)18-10-8-17(7-4-2)9-11-18/h3,5-6,16-20H,4,7-15H2,1-2H3/b5-3+,16-6?.
What are the key properties of [(3E)-penta-1,3-dienyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate?
[(3E)-penta-1,3-dienyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate has a molecular weight of 318.50 g/mol, XLogP of 6.03, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3E)-penta-1,3-dienyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 88674306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).