3-hydroxy-6,10-dimethyl-12-(2,6,6-trimethylcyclohexen-1-yl)dodeca-1,5,7,9,11-pentaen-4-one

C23H32O2 — CID 91509384

IUPAC3-hydroxy-6,10-dimethyl-12-(2,6,6-trimethylcyclohexen-1-yl)dodeca-1,5,7,9,11-pentaen-4-one
SMILESC=CC(O)C(=O)C=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C
InChIInChI=1S/C23H32O2/c1-7-21(24)22(25)16-18(3)11-8-10-17(2)13-14-20-19(4)12-9-15-23(20,5)6/h7-8,10-11,13-14,16,21,24H,1,9,12,15H2,2-6H3
InChIKeyHCOAUIOSPBBNCG-UHFFFAOYSA-N
MW340.51 g/mol
LogP5.63
Rot. Bonds7

About 3-hydroxy-6,10-dimethyl-12-(2,6,6-trimethylcyclohexen-1-yl)dodeca-1,5,7,9,11-pentaen-4-one

3-hydroxy-6,10-dimethyl-12-(2,6,6-trimethylcyclohexen-1-yl)dodeca-1,5,7,9,11-pentaen-4-one (PubChem CID 91509384) has the molecular formula C23H32O2 and a molecular weight of 340.51 g/mol. Its IUPAC name is 3-hydroxy-6,10-dimethyl-12-(2,6,6-trimethylcyclohexen-1-yl)dodeca-1,5,7,9,11-pentaen-4-one.

Molecular Properties

Compound Name3-hydroxy-6,10-dimethyl-12-(2,6,6-trimethylcyclohexen-1-yl)dodeca-1,5,7,9,11-pentaen-4-one
PubChem CID91509384
Molecular FormulaC23H32O2
Molecular Weight340.51 g/mol
Exact Mass340.24
IUPAC Name3-hydroxy-6,10-dimethyl-12-(2,6,6-trimethylcyclohexen-1-yl)dodeca-1,5,7,9,11-pentaen-4-one
SMILESC=CC(O)C(=O)C=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C
InChIInChI=1S/C23H32O2/c1-7-21(24)22(25)16-18(3)11-8-10-17(2)13-14-20-19(4)12-9-15-23(20,5)6/h7-8,10-11,13-14,16,21,24H,1,9,12,15H2,2-6H3
InChIKeyHCOAUIOSPBBNCG-UHFFFAOYSA-N
XLogP5.63
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.51
LogP ≤ 55.63
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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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
1,3,3-trimethyl-2-[(1E,3E,5E,7E)-3,7,10-trimethyl-9-methylideneundeca-1,3,5,7-tetraenyl]cyclohexene
CID 167584948

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-6,10-dimethyl-12-(2,6,6-trimethylcyclohexen-1-yl)dodeca-1,5,7,9,11-pentaen-4-one?
The IUPAC name of 3-hydroxy-6,10-dimethyl-12-(2,6,6-trimethylcyclohexen-1-yl)dodeca-1,5,7,9,11-pentaen-4-one (CID 91509384) is 3-hydroxy-6,10-dimethyl-12-(2,6,6-trimethylcyclohexen-1-yl)dodeca-1,5,7,9,11-pentaen-4-one.
What is the SMILES notation for 3-hydroxy-6,10-dimethyl-12-(2,6,6-trimethylcyclohexen-1-yl)dodeca-1,5,7,9,11-pentaen-4-one?
The canonical SMILES for 3-hydroxy-6,10-dimethyl-12-(2,6,6-trimethylcyclohexen-1-yl)dodeca-1,5,7,9,11-pentaen-4-one is C=CC(O)C(=O)C=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C.
What is the InChIKey of 3-hydroxy-6,10-dimethyl-12-(2,6,6-trimethylcyclohexen-1-yl)dodeca-1,5,7,9,11-pentaen-4-one?
The InChIKey is HCOAUIOSPBBNCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32O2/c1-7-21(24)22(25)16-18(3)11-8-10-17(2)13-14-20-19(4)12-9-15-23(20,5)6/h7-8,10-11,13-14,16,21,24H,1,9,12,15H2,2-6H3.
What are the key properties of 3-hydroxy-6,10-dimethyl-12-(2,6,6-trimethylcyclohexen-1-yl)dodeca-1,5,7,9,11-pentaen-4-one?
3-hydroxy-6,10-dimethyl-12-(2,6,6-trimethylcyclohexen-1-yl)dodeca-1,5,7,9,11-pentaen-4-one has a molecular weight of 340.51 g/mol, XLogP of 5.63, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-6,10-dimethyl-12-(2,6,6-trimethylcyclohexen-1-yl)dodeca-1,5,7,9,11-pentaen-4-one is sourced from PubChem (CID 91509384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).