(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-3-oxo-4-prop-2-enylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid

C23H30O3 — CID 10021040

IUPAC(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-3-oxo-4-prop-2-enylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid
SMILESC=CCC1CC(C)(C)C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O)=C(C)C1=O
InChIInChI=1S/C23H30O3/c1-7-9-19-15-23(5,6)20(18(4)22(19)26)13-12-16(2)10-8-11-17(3)14-21(24)25/h7-8,10-14,19H,1,9,15H2,2-6H3,(H,24,25)/b11-8+,13-12+,16-10+,17-14+
InChIKeyRSBMBCFAQZUHFQ-WORGIYGOSA-N
MW354.49 g/mol
LogP5.58
Rot. Bonds7

About (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-3-oxo-4-prop-2-enylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid

(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-3-oxo-4-prop-2-enylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid (PubChem CID 10021040) has the molecular formula C23H30O3 and a molecular weight of 354.49 g/mol. Its IUPAC name is (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-3-oxo-4-prop-2-enylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid.

Molecular Properties

Compound Name(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-3-oxo-4-prop-2-enylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid
PubChem CID10021040
Molecular FormulaC23H30O3
Molecular Weight354.49 g/mol
Exact Mass354.22
IUPAC Name(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-3-oxo-4-prop-2-enylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid
SMILESC=CCC1CC(C)(C)C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O)=C(C)C1=O
InChIInChI=1S/C23H30O3/c1-7-9-19-15-23(5,6)20(18(4)22(19)26)13-12-16(2)10-8-11-17(3)14-21(24)25/h7-8,10-14,19H,1,9,15H2,2-6H3,(H,24,25)/b11-8+,13-12+,16-10+,17-14+
InChIKeyRSBMBCFAQZUHFQ-WORGIYGOSA-N
XLogP5.58
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.49
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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 (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-3-oxo-4-prop-2-enylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid?
The IUPAC name of (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-3-oxo-4-prop-2-enylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid (CID 10021040) is (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-3-oxo-4-prop-2-enylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid.
What is the SMILES notation for (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-3-oxo-4-prop-2-enylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid?
The canonical SMILES for (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-3-oxo-4-prop-2-enylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid is C=CCC1CC(C)(C)C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O)=C(C)C1=O.
What is the InChIKey of (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-3-oxo-4-prop-2-enylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid?
The InChIKey is RSBMBCFAQZUHFQ-WORGIYGOSA-N. The full InChI is InChI=1S/C23H30O3/c1-7-9-19-15-23(5,6)20(18(4)22(19)26)13-12-16(2)10-8-11-17(3)14-21(24)25/h7-8,10-14,19H,1,9,15H2,2-6H3,(H,24,25)/b11-8+,13-12+,16-10+,17-14+.
What are the key properties of (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-3-oxo-4-prop-2-enylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid?
(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-3-oxo-4-prop-2-enylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid has a molecular weight of 354.49 g/mol, XLogP of 5.58, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-3-oxo-4-prop-2-enylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid is sourced from PubChem (CID 10021040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).