ethane;(4-prop-2-enoyloxyphenyl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate

C29H46O4 — CID 142301465

IUPACethane;(4-prop-2-enoyloxyphenyl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
SMILESC=CC(=O)Oc1ccc(OC(=O)C2CCC(C3CCC(CCC)CC3)CC2)cc1.CC.CC
InChIInChI=1S/C25H34O4.2C2H6/c1-3-5-18-6-8-19(9-7-18)20-10-12-21(13-11-20)25(27)29-23-16-14-22(15-17-23)28-24(26)4-2;2*1-2/h4,14-21H,2-3,5-13H2,1H3;2*1-2H3
InChIKeyWFXGVYGLAHNCCH-UHFFFAOYSA-N
MW458.68 g/mol
LogP8.15
Rot. Bonds7

About ethane;(4-prop-2-enoyloxyphenyl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate

ethane;(4-prop-2-enoyloxyphenyl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate (PubChem CID 142301465) has the molecular formula C29H46O4 and a molecular weight of 458.68 g/mol. Its IUPAC name is ethane;(4-prop-2-enoyloxyphenyl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethane;(4-prop-2-enoyloxyphenyl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
PubChem CID142301465
Molecular FormulaC29H46O4
Molecular Weight458.68 g/mol
Exact Mass458.34
IUPAC Nameethane;(4-prop-2-enoyloxyphenyl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
SMILESC=CC(=O)Oc1ccc(OC(=O)C2CCC(C3CCC(CCC)CC3)CC2)cc1.CC.CC
InChIInChI=1S/C25H34O4.2C2H6/c1-3-5-18-6-8-19(9-7-18)20-10-12-21(13-11-20)25(27)29-23-16-14-22(15-17-23)28-24(26)4-2;2*1-2/h4,14-21H,2-3,5-13H2,1H3;2*1-2H3
InChIKeyWFXGVYGLAHNCCH-UHFFFAOYSA-N
XLogP8.15
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.68
LogP ≤ 58.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze ethane;(4-prop-2-enoyloxyphenyl) 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

(4-acetyloxyphenyl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
CID 23335039
[4-(6-prop-2-enoyloxyhexylsulfonyl)phenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
CID 59281735
[4-(4-butylcyclohexanecarbonyl)oxyphenyl] 4-propylcyclohexane-1-carboxylate
CID 170898859
[4-(2-oxobut-3-enyl)phenyl] 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
CID 59695730
[4-(4-formylcyclohexyl)phenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
CID 174302537
(4-fluorophenyl) 4-[2-(4-propylcyclohexyl)ethyl]cyclohexane-1-carboxylate
CID 170842223
(4-methoxyphenyl) 4-(4-butylcyclohexyl)cyclohexane-1-carboxylate
CID 23334967
[4-(4-butylcyclohexanecarbonyl)oxyphenyl] 4-butylcyclohexane-1-carboxylate
CID 3093754
(4-acetyloxyphenyl) 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
CID 23334878
[4-(prop-2-enoyloxymethyl)phenyl] 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate
CID 167706278
[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl] prop-2-enoate
CID 142707546
[4-(difluoromethoxy)phenyl] 4-propylcyclohexane-1-carboxylate
CID 19436452

Frequently Asked Questions

What is the IUPAC name of ethane;(4-prop-2-enoyloxyphenyl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate?
The IUPAC name of ethane;(4-prop-2-enoyloxyphenyl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate (CID 142301465) is ethane;(4-prop-2-enoyloxyphenyl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate.
What is the SMILES notation for ethane;(4-prop-2-enoyloxyphenyl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate?
The canonical SMILES for ethane;(4-prop-2-enoyloxyphenyl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate is C=CC(=O)Oc1ccc(OC(=O)C2CCC(C3CCC(CCC)CC3)CC2)cc1.CC.CC.
What is the InChIKey of ethane;(4-prop-2-enoyloxyphenyl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate?
The InChIKey is WFXGVYGLAHNCCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34O4.2C2H6/c1-3-5-18-6-8-19(9-7-18)20-10-12-21(13-11-20)25(27)29-23-16-14-22(15-17-23)28-24(26)4-2;2*1-2/h4,14-21H,2-3,5-13H2,1H3;2*1-2H3.
What are the key properties of ethane;(4-prop-2-enoyloxyphenyl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate?
ethane;(4-prop-2-enoyloxyphenyl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate has a molecular weight of 458.68 g/mol, XLogP of 8.15, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(4-prop-2-enoyloxyphenyl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 142301465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).