2-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]oxypropanoic acid

C23H32O4 — CID 118078814

IUPAC2-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]oxypropanoic acid
SMILESCC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)OC(C)C(=O)O)C(C)(C)CCC1
InChIInChI=1S/C23H32O4/c1-16(12-13-20-18(3)11-8-14-23(20,5)6)9-7-10-17(2)15-21(24)27-19(4)22(25)26/h7,9-10,12-13,15,19H,8,11,14H2,1-6H3,(H,25,26)/b10-7+,13-12+,16-9+,17-15+
InChIKeyWJPJGOUUSADBGT-DXYSAURFSA-N
MW372.51 g/mol
LogP5.53
Rot. Bonds7

About 2-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]oxypropanoic acid

2-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]oxypropanoic acid (PubChem CID 118078814) has the molecular formula C23H32O4 and a molecular weight of 372.51 g/mol. Its IUPAC name is 2-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]oxypropanoic acid.

Molecular Properties

Compound Name2-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]oxypropanoic acid
PubChem CID118078814
Molecular FormulaC23H32O4
Molecular Weight372.51 g/mol
Exact Mass372.23
IUPAC Name2-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]oxypropanoic acid
SMILESCC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)OC(C)C(=O)O)C(C)(C)CCC1
InChIInChI=1S/C23H32O4/c1-16(12-13-20-18(3)11-8-14-23(20,5)6)9-7-10-17(2)15-21(24)27-19(4)22(25)26/h7,9-10,12-13,15,19H,8,11,14H2,1-6H3,(H,25,26)/b10-7+,13-12+,16-9+,17-15+
InChIKeyWJPJGOUUSADBGT-DXYSAURFSA-N
XLogP5.53
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 ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 2-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]oxypropanoic acid?
The IUPAC name of 2-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]oxypropanoic acid (CID 118078814) is 2-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]oxypropanoic acid.
What is the SMILES notation for 2-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]oxypropanoic acid?
The canonical SMILES for 2-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]oxypropanoic acid is CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)OC(C)C(=O)O)C(C)(C)CCC1.
What is the InChIKey of 2-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]oxypropanoic acid?
The InChIKey is WJPJGOUUSADBGT-DXYSAURFSA-N. The full InChI is InChI=1S/C23H32O4/c1-16(12-13-20-18(3)11-8-14-23(20,5)6)9-7-10-17(2)15-21(24)27-19(4)22(25)26/h7,9-10,12-13,15,19H,8,11,14H2,1-6H3,(H,25,26)/b10-7+,13-12+,16-9+,17-15+.
What are the key properties of 2-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]oxypropanoic acid?
2-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]oxypropanoic acid has a molecular weight of 372.51 g/mol, XLogP of 5.53, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]oxypropanoic acid is sourced from PubChem (CID 118078814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).