2,3-dihydroxy-5,9-dimethyl-11-(2,6,6-trimethylcyclohexen-1-yl)undeca-4,6,8,10-tetraenoic acid

C22H32O4 — CID 87514930

IUPAC2,3-dihydroxy-5,9-dimethyl-11-(2,6,6-trimethylcyclohexen-1-yl)undeca-4,6,8,10-tetraenoic acid
SMILESCC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC(O)C(O)C(=O)O
InChIInChI=1S/C22H32O4/c1-15(11-12-18-17(3)10-7-13-22(18,4)5)8-6-9-16(2)14-19(23)20(24)21(25)26/h6,8-9,11-12,14,19-20,23-24H,7,10,13H2,1-5H3,(H,25,26)
InChIKeyNNJIOJLQPOCLEB-UHFFFAOYSA-N
MW360.49 g/mol
LogP4.32
Rot. Bonds7

About 2,3-dihydroxy-5,9-dimethyl-11-(2,6,6-trimethylcyclohexen-1-yl)undeca-4,6,8,10-tetraenoic acid

2,3-dihydroxy-5,9-dimethyl-11-(2,6,6-trimethylcyclohexen-1-yl)undeca-4,6,8,10-tetraenoic acid (PubChem CID 87514930) has the molecular formula C22H32O4 and a molecular weight of 360.49 g/mol. Its IUPAC name is 2,3-dihydroxy-5,9-dimethyl-11-(2,6,6-trimethylcyclohexen-1-yl)undeca-4,6,8,10-tetraenoic acid.

Molecular Properties

Compound Name2,3-dihydroxy-5,9-dimethyl-11-(2,6,6-trimethylcyclohexen-1-yl)undeca-4,6,8,10-tetraenoic acid
PubChem CID87514930
Molecular FormulaC22H32O4
Molecular Weight360.49 g/mol
Exact Mass360.23
IUPAC Name2,3-dihydroxy-5,9-dimethyl-11-(2,6,6-trimethylcyclohexen-1-yl)undeca-4,6,8,10-tetraenoic acid
SMILESCC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC(O)C(O)C(=O)O
InChIInChI=1S/C22H32O4/c1-15(11-12-18-17(3)10-7-13-22(18,4)5)8-6-9-16(2)14-19(23)20(24)21(25)26/h6,8-9,11-12,14,19-20,23-24H,7,10,13H2,1-5H3,(H,25,26)
InChIKeyNNJIOJLQPOCLEB-UHFFFAOYSA-N
XLogP4.32
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.49
LogP ≤ 54.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxy-5,9-dimethyl-11-(2,6,6-trimethylcyclohexen-1-yl)undeca-4,6,8,10-tetraenoic acid?
The IUPAC name of 2,3-dihydroxy-5,9-dimethyl-11-(2,6,6-trimethylcyclohexen-1-yl)undeca-4,6,8,10-tetraenoic acid (CID 87514930) is 2,3-dihydroxy-5,9-dimethyl-11-(2,6,6-trimethylcyclohexen-1-yl)undeca-4,6,8,10-tetraenoic acid.
What is the SMILES notation for 2,3-dihydroxy-5,9-dimethyl-11-(2,6,6-trimethylcyclohexen-1-yl)undeca-4,6,8,10-tetraenoic acid?
The canonical SMILES for 2,3-dihydroxy-5,9-dimethyl-11-(2,6,6-trimethylcyclohexen-1-yl)undeca-4,6,8,10-tetraenoic acid is CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC(O)C(O)C(=O)O.
What is the InChIKey of 2,3-dihydroxy-5,9-dimethyl-11-(2,6,6-trimethylcyclohexen-1-yl)undeca-4,6,8,10-tetraenoic acid?
The InChIKey is NNJIOJLQPOCLEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32O4/c1-15(11-12-18-17(3)10-7-13-22(18,4)5)8-6-9-16(2)14-19(23)20(24)21(25)26/h6,8-9,11-12,14,19-20,23-24H,7,10,13H2,1-5H3,(H,25,26).
What are the key properties of 2,3-dihydroxy-5,9-dimethyl-11-(2,6,6-trimethylcyclohexen-1-yl)undeca-4,6,8,10-tetraenoic acid?
2,3-dihydroxy-5,9-dimethyl-11-(2,6,6-trimethylcyclohexen-1-yl)undeca-4,6,8,10-tetraenoic acid has a molecular weight of 360.49 g/mol, XLogP of 4.32, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxy-5,9-dimethyl-11-(2,6,6-trimethylcyclohexen-1-yl)undeca-4,6,8,10-tetraenoic acid is sourced from PubChem (CID 87514930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).