6-hydroxy-2,4,4-trimethyl-3-[(1E,3E,5E)-3-methylocta-1,3,5,7-tetraenyl]cyclohex-2-en-1-one

C18H24O2 — CID 138546600

IUPAC6-hydroxy-2,4,4-trimethyl-3-[(1E,3E,5E)-3-methylocta-1,3,5,7-tetraenyl]cyclohex-2-en-1-one
SMILESC=C/C=C/C=C(C)/C=C/C1=C(C)C(=O)C(O)CC1(C)C
InChIInChI=1S/C18H24O2/c1-6-7-8-9-13(2)10-11-15-14(3)17(20)16(19)12-18(15,4)5/h6-11,16,19H,1,12H2,2-5H3/b8-7+,11-10+,13-9+
InChIKeyXYAKDHFENKIUOZ-UGTVLZJRSA-N
MW272.39 g/mol
LogP3.91
Rot. Bonds4

About 6-hydroxy-2,4,4-trimethyl-3-[(1E,3E,5E)-3-methylocta-1,3,5,7-tetraenyl]cyclohex-2-en-1-one

6-hydroxy-2,4,4-trimethyl-3-[(1E,3E,5E)-3-methylocta-1,3,5,7-tetraenyl]cyclohex-2-en-1-one (PubChem CID 138546600) has the molecular formula C18H24O2 and a molecular weight of 272.39 g/mol. Its IUPAC name is 6-hydroxy-2,4,4-trimethyl-3-[(1E,3E,5E)-3-methylocta-1,3,5,7-tetraenyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name6-hydroxy-2,4,4-trimethyl-3-[(1E,3E,5E)-3-methylocta-1,3,5,7-tetraenyl]cyclohex-2-en-1-one
PubChem CID138546600
Molecular FormulaC18H24O2
Molecular Weight272.39 g/mol
Exact Mass272.18
IUPAC Name6-hydroxy-2,4,4-trimethyl-3-[(1E,3E,5E)-3-methylocta-1,3,5,7-tetraenyl]cyclohex-2-en-1-one
SMILESC=C/C=C/C=C(C)/C=C/C1=C(C)C(=O)C(O)CC1(C)C
InChIInChI=1S/C18H24O2/c1-6-7-8-9-13(2)10-11-15-14(3)17(20)16(19)12-18(15,4)5/h6-11,16,19H,1,12H2,2-5H3/b8-7+,11-10+,13-9+
InChIKeyXYAKDHFENKIUOZ-UGTVLZJRSA-N
XLogP3.91
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 6-hydroxy-2,4,4-trimethyl-3-[(1E,3E,5E)-3-methylocta-1,3,5,7-tetraenyl]cyclohex-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-hydroxy-3-[(1E,3E,5E,7E,9E,11Z,13E,15E,17E)-18-(4-hydroxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one
CID 6437645
6-hydroxy-3-[(1E,7E,9E,15E,17E)-18-(4-hydroxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one
CID 173468396
(6S)-6-hydroxy-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)-22-[(4S)-4-hydroxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,16,20-tetramethyldocosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]-2,4,4-trimethylcyclohex-2-en-1-one
CID 11028686
23-(4-hydroxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl)-4,8,12,17,21-pentamethyltricosa-2,4,6,8,10,12,14,16,18,20,22-undecaenal
CID 162952110
6-hydroxy-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-hydroxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one;2,4,4,6-tetramethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,4,6,6-tetramethyl-3-oxocyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one
CID 158579397
(6S)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4S)-4-hydroxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4,6-tetramethylcyclohex-2-en-1-one
CID 89070155
6-hydroxy-3-[(1E,3E,5E,7E,11E,13E,15E,17E)-18-(4-hydroxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,11,13,15,17-octaen-9-ynyl]-2,4,4-trimethylcyclohex-2-en-1-one
CID 6444106
3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21Z)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]-6-hydroxy-2,4,4-trimethylcyclohex-2-en-1-one
CID 10120579
4-[(1E,3E,5E,7E,9E)-18-(4-hydroxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-ene-1,2-dione
CID 172813331
3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(3,4-dihydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-6-hydroxy-2,4,4-trimethylcyclohex-2-en-1-one
CID 14056456
(6R)-6-hydroxy-2,4,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one
CID 121489474
3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-hydroxy-2,6,6-trimethyl-3-methylidenecyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4,6-tetramethylcyclohex-2-en-1-one
CID 89066682

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-2,4,4-trimethyl-3-[(1E,3E,5E)-3-methylocta-1,3,5,7-tetraenyl]cyclohex-2-en-1-one?
The IUPAC name of 6-hydroxy-2,4,4-trimethyl-3-[(1E,3E,5E)-3-methylocta-1,3,5,7-tetraenyl]cyclohex-2-en-1-one (CID 138546600) is 6-hydroxy-2,4,4-trimethyl-3-[(1E,3E,5E)-3-methylocta-1,3,5,7-tetraenyl]cyclohex-2-en-1-one.
What is the SMILES notation for 6-hydroxy-2,4,4-trimethyl-3-[(1E,3E,5E)-3-methylocta-1,3,5,7-tetraenyl]cyclohex-2-en-1-one?
The canonical SMILES for 6-hydroxy-2,4,4-trimethyl-3-[(1E,3E,5E)-3-methylocta-1,3,5,7-tetraenyl]cyclohex-2-en-1-one is C=C/C=C/C=C(C)/C=C/C1=C(C)C(=O)C(O)CC1(C)C.
What is the InChIKey of 6-hydroxy-2,4,4-trimethyl-3-[(1E,3E,5E)-3-methylocta-1,3,5,7-tetraenyl]cyclohex-2-en-1-one?
The InChIKey is XYAKDHFENKIUOZ-UGTVLZJRSA-N. The full InChI is InChI=1S/C18H24O2/c1-6-7-8-9-13(2)10-11-15-14(3)17(20)16(19)12-18(15,4)5/h6-11,16,19H,1,12H2,2-5H3/b8-7+,11-10+,13-9+.
What are the key properties of 6-hydroxy-2,4,4-trimethyl-3-[(1E,3E,5E)-3-methylocta-1,3,5,7-tetraenyl]cyclohex-2-en-1-one?
6-hydroxy-2,4,4-trimethyl-3-[(1E,3E,5E)-3-methylocta-1,3,5,7-tetraenyl]cyclohex-2-en-1-one has a molecular weight of 272.39 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-2,4,4-trimethyl-3-[(1E,3E,5E)-3-methylocta-1,3,5,7-tetraenyl]cyclohex-2-en-1-one is sourced from PubChem (CID 138546600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).