(4-prop-2-enoxyphenyl) 6-[4-[(E)-prop-1-enyl]cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate

C29H40O3 — CID 139867457

IUPAC(4-prop-2-enoxyphenyl) 6-[4-[(E)-prop-1-enyl]cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate
SMILESC=CCOc1ccc(OC(=O)C2CCCC3CC(C4CCC(/C=C/C)CC4)CCC32)cc1
InChIInChI=1S/C29H40O3/c1-3-6-21-9-11-22(12-10-21)23-13-18-27-24(20-23)7-5-8-28(27)29(30)32-26-16-14-25(15-17-26)31-19-4-2/h3-4,6,14-17,21-24,27-28H,2,5,7-13,18-20H2,1H3/b6-3+
InChIKeyQPZVBNLRRZDCLM-ZZXKWVIFSA-N
MW436.64 g/mol
LogP7.37
Rot. Bonds7

About (4-prop-2-enoxyphenyl) 6-[4-[(E)-prop-1-enyl]cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate

(4-prop-2-enoxyphenyl) 6-[4-[(E)-prop-1-enyl]cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate (PubChem CID 139867457) has the molecular formula C29H40O3 and a molecular weight of 436.64 g/mol. Its IUPAC name is (4-prop-2-enoxyphenyl) 6-[4-[(E)-prop-1-enyl]cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate.

Molecular Properties

Compound Name(4-prop-2-enoxyphenyl) 6-[4-[(E)-prop-1-enyl]cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate
PubChem CID139867457
Molecular FormulaC29H40O3
Molecular Weight436.64 g/mol
Exact Mass436.30
IUPAC Name(4-prop-2-enoxyphenyl) 6-[4-[(E)-prop-1-enyl]cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate
SMILESC=CCOc1ccc(OC(=O)C2CCCC3CC(C4CCC(/C=C/C)CC4)CCC32)cc1
InChIInChI=1S/C29H40O3/c1-3-6-21-9-11-22(12-10-21)23-13-18-27-24(20-23)7-5-8-28(27)29(30)32-26-16-14-25(15-17-26)31-19-4-2/h3-4,6,14-17,21-24,27-28H,2,5,7-13,18-20H2,1H3/b6-3+
InChIKeyQPZVBNLRRZDCLM-ZZXKWVIFSA-N
XLogP7.37
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.64
LogP ≤ 57.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-fluorophenyl) 6-(4-ethenylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate
CID 139868819
(4-cyanophenyl) 6-(4-ethenylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate
CID 139868090
[3-fluoro-4-(trifluoromethyl)phenyl] 6-[4-[(E)-prop-1-enyl]cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate
CID 139866889
(2-fluoro-4-prop-2-enoxyphenyl) 6-(4-methylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate
CID 139869137
(2,3-difluoro-4-methylphenyl) 6-[4-[(E)-prop-1-enyl]cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate
CID 139867462
[3,5-difluoro-4-[(E)-pent-3-enyl]phenyl] 6-[4-[(E)-prop-1-enyl]cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate
CID 139870427
2-(4-prop-2-enoxyphenyl)-6-[4-[(E)-prop-1-enyl]cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139868787
(4-methylphenyl) 6-(4-methylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate
CID 139869173
[3-fluoro-4-(trifluoromethyl)phenyl] 6-(4-ethenylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate
CID 139868464
(4-cyano-2,3-difluorophenyl) 6-[4-[(E)-prop-1-enyl]cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate
CID 139869644
(3-fluoro-4-prop-2-enoxyphenyl) 6-(4-butylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate
CID 139866890
(2-fluoro-4-prop-2-enoxyphenyl) 6-(4-butylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate
CID 139868310

Frequently Asked Questions

What is the IUPAC name of (4-prop-2-enoxyphenyl) 6-[4-[(E)-prop-1-enyl]cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate?
The IUPAC name of (4-prop-2-enoxyphenyl) 6-[4-[(E)-prop-1-enyl]cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate (CID 139867457) is (4-prop-2-enoxyphenyl) 6-[4-[(E)-prop-1-enyl]cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate.
What is the SMILES notation for (4-prop-2-enoxyphenyl) 6-[4-[(E)-prop-1-enyl]cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate?
The canonical SMILES for (4-prop-2-enoxyphenyl) 6-[4-[(E)-prop-1-enyl]cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate is C=CCOc1ccc(OC(=O)C2CCCC3CC(C4CCC(/C=C/C)CC4)CCC32)cc1.
What is the InChIKey of (4-prop-2-enoxyphenyl) 6-[4-[(E)-prop-1-enyl]cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate?
The InChIKey is QPZVBNLRRZDCLM-ZZXKWVIFSA-N. The full InChI is InChI=1S/C29H40O3/c1-3-6-21-9-11-22(12-10-21)23-13-18-27-24(20-23)7-5-8-28(27)29(30)32-26-16-14-25(15-17-26)31-19-4-2/h3-4,6,14-17,21-24,27-28H,2,5,7-13,18-20H2,1H3/b6-3+.
What are the key properties of (4-prop-2-enoxyphenyl) 6-[4-[(E)-prop-1-enyl]cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate?
(4-prop-2-enoxyphenyl) 6-[4-[(E)-prop-1-enyl]cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate has a molecular weight of 436.64 g/mol, XLogP of 7.37, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-prop-2-enoxyphenyl) 6-[4-[(E)-prop-1-enyl]cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate is sourced from PubChem (CID 139867457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).