(4E,6E,8E,10E)-1-hydroxy-5,9-dimethyl-11-(2,6,6-trimethylcyclohexen-1-yl)undeca-4,6,8,10-tetraen-3-one

C22H32O2 — CID 21018382

IUPAC(4E,6E,8E,10E)-1-hydroxy-5,9-dimethyl-11-(2,6,6-trimethylcyclohexen-1-yl)undeca-4,6,8,10-tetraen-3-one
SMILESCC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)CCO)C(C)(C)CCC1
InChIInChI=1S/C22H32O2/c1-17(8-6-9-18(2)16-20(24)13-15-23)11-12-21-19(3)10-7-14-22(21,4)5/h6,8-9,11-12,16,23H,7,10,13-15H2,1-5H3/b9-6+,12-11+,17-8+,18-16+
InChIKeyQHGAKWXZUFVFND-LYKFAKFTSA-N
MW328.50 g/mol
LogP5.47
Rot. Bonds7

About (4E,6E,8E,10E)-1-hydroxy-5,9-dimethyl-11-(2,6,6-trimethylcyclohexen-1-yl)undeca-4,6,8,10-tetraen-3-one

(4E,6E,8E,10E)-1-hydroxy-5,9-dimethyl-11-(2,6,6-trimethylcyclohexen-1-yl)undeca-4,6,8,10-tetraen-3-one (PubChem CID 21018382) has the molecular formula C22H32O2 and a molecular weight of 328.50 g/mol. Its IUPAC name is (4E,6E,8E,10E)-1-hydroxy-5,9-dimethyl-11-(2,6,6-trimethylcyclohexen-1-yl)undeca-4,6,8,10-tetraen-3-one.

Molecular Properties

Compound Name(4E,6E,8E,10E)-1-hydroxy-5,9-dimethyl-11-(2,6,6-trimethylcyclohexen-1-yl)undeca-4,6,8,10-tetraen-3-one
PubChem CID21018382
Molecular FormulaC22H32O2
Molecular Weight328.50 g/mol
Exact Mass328.24
IUPAC Name(4E,6E,8E,10E)-1-hydroxy-5,9-dimethyl-11-(2,6,6-trimethylcyclohexen-1-yl)undeca-4,6,8,10-tetraen-3-one
SMILESCC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)CCO)C(C)(C)CCC1
InChIInChI=1S/C22H32O2/c1-17(8-6-9-18(2)16-20(24)13-15-23)11-12-21-19(3)10-7-14-22(21,4)5/h6,8-9,11-12,16,23H,7,10,13-15H2,1-5H3/b9-6+,12-11+,17-8+,18-16+
InChIKeyQHGAKWXZUFVFND-LYKFAKFTSA-N
XLogP5.47
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.50
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (4E,6E,8E,10E)-1-hydroxy-5,9-dimethyl-11-(2,6,6-trimethylcyclohexen-1-yl)undeca-4,6,8,10-tetraen-3-one with MolForge

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Launch Full Analysis

Related Compounds

(3E,5E,7Z,9E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,5,7,9-tetraen-2-one
CID 157286285
(5E,7E,9E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,5,7,9-tetraen-2-one
CID 123976151
(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl iodide
CID 89435717
(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid;hydron
CID 87908258
(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid;methanol
CID 175522438
(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid;platinum
CID 87812938
(2E,4E,6Z,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate
CID 7364357
sodium;(2E,4E,6Z,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid;hydride
CID 174585390
3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate
CID 24771817
1,3,3-trimethyl-2-[(1Z,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene
CID 54612003
sodium (6Z)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate
CID 87392324
(2E,4E,6E,8E)-N-(4-hydroxybutyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide
CID 6505796

Frequently Asked Questions

What is the IUPAC name of (4E,6E,8E,10E)-1-hydroxy-5,9-dimethyl-11-(2,6,6-trimethylcyclohexen-1-yl)undeca-4,6,8,10-tetraen-3-one?
The IUPAC name of (4E,6E,8E,10E)-1-hydroxy-5,9-dimethyl-11-(2,6,6-trimethylcyclohexen-1-yl)undeca-4,6,8,10-tetraen-3-one (CID 21018382) is (4E,6E,8E,10E)-1-hydroxy-5,9-dimethyl-11-(2,6,6-trimethylcyclohexen-1-yl)undeca-4,6,8,10-tetraen-3-one.
What is the SMILES notation for (4E,6E,8E,10E)-1-hydroxy-5,9-dimethyl-11-(2,6,6-trimethylcyclohexen-1-yl)undeca-4,6,8,10-tetraen-3-one?
The canonical SMILES for (4E,6E,8E,10E)-1-hydroxy-5,9-dimethyl-11-(2,6,6-trimethylcyclohexen-1-yl)undeca-4,6,8,10-tetraen-3-one is CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)CCO)C(C)(C)CCC1.
What is the InChIKey of (4E,6E,8E,10E)-1-hydroxy-5,9-dimethyl-11-(2,6,6-trimethylcyclohexen-1-yl)undeca-4,6,8,10-tetraen-3-one?
The InChIKey is QHGAKWXZUFVFND-LYKFAKFTSA-N. The full InChI is InChI=1S/C22H32O2/c1-17(8-6-9-18(2)16-20(24)13-15-23)11-12-21-19(3)10-7-14-22(21,4)5/h6,8-9,11-12,16,23H,7,10,13-15H2,1-5H3/b9-6+,12-11+,17-8+,18-16+.
What are the key properties of (4E,6E,8E,10E)-1-hydroxy-5,9-dimethyl-11-(2,6,6-trimethylcyclohexen-1-yl)undeca-4,6,8,10-tetraen-3-one?
(4E,6E,8E,10E)-1-hydroxy-5,9-dimethyl-11-(2,6,6-trimethylcyclohexen-1-yl)undeca-4,6,8,10-tetraen-3-one has a molecular weight of 328.50 g/mol, XLogP of 5.47, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,6E,8E,10E)-1-hydroxy-5,9-dimethyl-11-(2,6,6-trimethylcyclohexen-1-yl)undeca-4,6,8,10-tetraen-3-one is sourced from PubChem (CID 21018382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).