(2E,4E,6E,8E)-2-ethoxycarbonyl-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid

C23H32O4 — CID 14058238

IUPAC(2E,4E,6E,8E)-2-ethoxycarbonyl-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid
SMILESCCOC(=O)/C(C(=O)O)=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C
InChIInChI=1S/C23H32O4/c1-7-27-22(26)20(21(24)25)18(4)11-8-10-16(2)13-14-19-17(3)12-9-15-23(19,5)6/h8,10-11,13-14H,7,9,12,15H2,1-6H3,(H,24,25)/b11-8+,14-13+,16-10+,20-18+
InChIKeyRYTNEPWDZCZOFE-PPNLBOGDSA-N
MW372.51 g/mol
LogP5.54
Rot. Bonds7

About (2E,4E,6E,8E)-2-ethoxycarbonyl-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid

(2E,4E,6E,8E)-2-ethoxycarbonyl-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid (PubChem CID 14058238) has the molecular formula C23H32O4 and a molecular weight of 372.51 g/mol. Its IUPAC name is (2E,4E,6E,8E)-2-ethoxycarbonyl-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid.

Molecular Properties

Compound Name(2E,4E,6E,8E)-2-ethoxycarbonyl-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid
PubChem CID14058238
Molecular FormulaC23H32O4
Molecular Weight372.51 g/mol
Exact Mass372.23
IUPAC Name(2E,4E,6E,8E)-2-ethoxycarbonyl-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid
SMILESCCOC(=O)/C(C(=O)O)=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C
InChIInChI=1S/C23H32O4/c1-7-27-22(26)20(21(24)25)18(4)11-8-10-16(2)13-14-19-17(3)12-9-15-23(19,5)6/h8,10-11,13-14H,7,9,12,15H2,1-6H3,(H,24,25)/b11-8+,14-13+,16-10+,20-18+
InChIKeyRYTNEPWDZCZOFE-PPNLBOGDSA-N
XLogP5.54
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.51
LogP ≤ 55.54
H-Bond Donors ≤ 51
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': 'Michael_acceptor_4', '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)-2-ethoxycarbonyl-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid?
The IUPAC name of (2E,4E,6E,8E)-2-ethoxycarbonyl-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid (CID 14058238) is (2E,4E,6E,8E)-2-ethoxycarbonyl-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid.
What is the SMILES notation for (2E,4E,6E,8E)-2-ethoxycarbonyl-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid?
The canonical SMILES for (2E,4E,6E,8E)-2-ethoxycarbonyl-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid is CCOC(=O)/C(C(=O)O)=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C.
What is the InChIKey of (2E,4E,6E,8E)-2-ethoxycarbonyl-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid?
The InChIKey is RYTNEPWDZCZOFE-PPNLBOGDSA-N. The full InChI is InChI=1S/C23H32O4/c1-7-27-22(26)20(21(24)25)18(4)11-8-10-16(2)13-14-19-17(3)12-9-15-23(19,5)6/h8,10-11,13-14H,7,9,12,15H2,1-6H3,(H,24,25)/b11-8+,14-13+,16-10+,20-18+.
What are the key properties of (2E,4E,6E,8E)-2-ethoxycarbonyl-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid?
(2E,4E,6E,8E)-2-ethoxycarbonyl-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid has a molecular weight of 372.51 g/mol, XLogP of 5.54, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6E,8E)-2-ethoxycarbonyl-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid is sourced from PubChem (CID 14058238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).