3-methylbutanoyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate

C25H36O3 — CID 22315857

IUPAC3-methylbutanoyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate
SMILESCC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)OC(=O)CC(C)C)C(C)(C)CCC1
InChIInChI=1S/C25H36O3/c1-18(2)16-23(26)28-24(27)17-20(4)11-8-10-19(3)13-14-22-21(5)12-9-15-25(22,6)7/h8,10-11,13-14,17-18H,9,12,15-16H2,1-7H3/b11-8+,14-13+,19-10+,20-17+
InChIKeyMQMSOOGPWRUCPJ-GXAZTYHHSA-N
MW384.56 g/mol
LogP6.63
Rot. Bonds7

About 3-methylbutanoyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate

3-methylbutanoyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate (PubChem CID 22315857) has the molecular formula C25H36O3 and a molecular weight of 384.56 g/mol. Its IUPAC name is 3-methylbutanoyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate.

Molecular Properties

Compound Name3-methylbutanoyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate
PubChem CID22315857
Molecular FormulaC25H36O3
Molecular Weight384.56 g/mol
Exact Mass384.27
IUPAC Name3-methylbutanoyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate
SMILESCC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)OC(=O)CC(C)C)C(C)(C)CCC1
InChIInChI=1S/C25H36O3/c1-18(2)16-23(26)28-24(27)17-20(4)11-8-10-19(3)13-14-22-21(5)12-9-15-25(22,6)7/h8,10-11,13-14,17-18H,9,12,15-16H2,1-7H3/b11-8+,14-13+,19-10+,20-17+
InChIKeyMQMSOOGPWRUCPJ-GXAZTYHHSA-N
XLogP6.63
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.56
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methylbutanoyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate?
The IUPAC name of 3-methylbutanoyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate (CID 22315857) is 3-methylbutanoyl (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 3-methylbutanoyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate?
The canonical SMILES for 3-methylbutanoyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate is CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)OC(=O)CC(C)C)C(C)(C)CCC1.
What is the InChIKey of 3-methylbutanoyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate?
The InChIKey is MQMSOOGPWRUCPJ-GXAZTYHHSA-N. The full InChI is InChI=1S/C25H36O3/c1-18(2)16-23(26)28-24(27)17-20(4)11-8-10-19(3)13-14-22-21(5)12-9-15-25(22,6)7/h8,10-11,13-14,17-18H,9,12,15-16H2,1-7H3/b11-8+,14-13+,19-10+,20-17+.
What are the key properties of 3-methylbutanoyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate?
3-methylbutanoyl (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 384.56 g/mol, XLogP of 6.63, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutanoyl (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 22315857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).