[4-(butanoyloxymethyl)phenyl] (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate

C31H40O4 — CID 24894414

IUPAC[4-(butanoyloxymethyl)phenyl] (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate
SMILESCCCC(=O)OCc1ccc(OC(=O)/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)CCCC2(C)C)cc1
InChIInChI=1S/C31H40O4/c1-7-10-29(32)34-22-26-15-17-27(18-16-26)35-30(33)21-24(3)12-8-11-23(2)14-19-28-25(4)13-9-20-31(28,5)6/h8,11-12,14-19,21H,7,9-10,13,20,22H2,1-6H3/b12-8+,19-14+,23-11+,24-21+
InChIKeyGDELUZOQMHQHNF-PFLGVXPYSA-N
MW476.66 g/mol
LogP7.97
Rot. Bonds10

About [4-(butanoyloxymethyl)phenyl] (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate

[4-(butanoyloxymethyl)phenyl] (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate (PubChem CID 24894414) has the molecular formula C31H40O4 and a molecular weight of 476.66 g/mol. Its IUPAC name is [4-(butanoyloxymethyl)phenyl] (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate.

Molecular Properties

Compound Name[4-(butanoyloxymethyl)phenyl] (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate
PubChem CID24894414
Molecular FormulaC31H40O4
Molecular Weight476.66 g/mol
Exact Mass476.29
IUPAC Name[4-(butanoyloxymethyl)phenyl] (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate
SMILESCCCC(=O)OCc1ccc(OC(=O)/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)CCCC2(C)C)cc1
InChIInChI=1S/C31H40O4/c1-7-10-29(32)34-22-26-15-17-27(18-16-26)35-30(33)21-24(3)12-8-11-23(2)14-19-28-25(4)13-9-20-31(28,5)6/h8,11-12,14-19,21H,7,9-10,13,20,22H2,1-6H3/b12-8+,19-14+,23-11+,24-21+
InChIKeyGDELUZOQMHQHNF-PFLGVXPYSA-N
XLogP7.97
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.66
LogP ≤ 57.97
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(butanoyloxymethyl)phenyl] (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate?
The IUPAC name of [4-(butanoyloxymethyl)phenyl] (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate (CID 24894414) is [4-(butanoyloxymethyl)phenyl] (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate.
What is the SMILES notation for [4-(butanoyloxymethyl)phenyl] (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate?
The canonical SMILES for [4-(butanoyloxymethyl)phenyl] (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate is CCCC(=O)OCc1ccc(OC(=O)/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)CCCC2(C)C)cc1.
What is the InChIKey of [4-(butanoyloxymethyl)phenyl] (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate?
The InChIKey is GDELUZOQMHQHNF-PFLGVXPYSA-N. The full InChI is InChI=1S/C31H40O4/c1-7-10-29(32)34-22-26-15-17-27(18-16-26)35-30(33)21-24(3)12-8-11-23(2)14-19-28-25(4)13-9-20-31(28,5)6/h8,11-12,14-19,21H,7,9-10,13,20,22H2,1-6H3/b12-8+,19-14+,23-11+,24-21+.
What are the key properties of [4-(butanoyloxymethyl)phenyl] (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate?
[4-(butanoyloxymethyl)phenyl] (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate has a molecular weight of 476.66 g/mol, XLogP of 7.97, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(butanoyloxymethyl)phenyl] (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate is sourced from PubChem (CID 24894414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).