1-[(1E,3Z)-5-hydroxy-3-methylpenta-1,3-dienyl]-2,6,6-trimethylcyclohex-2-ene-1,4-diol

C15H24O3 — CID 118721178

IUPAC1-[(1E,3Z)-5-hydroxy-3-methylpenta-1,3-dienyl]-2,6,6-trimethylcyclohex-2-ene-1,4-diol
SMILESCC1=CC(O)CC(C)(C)C1(O)/C=C/C(C)=C\CO
InChIInChI=1S/C15H24O3/c1-11(6-8-16)5-7-15(18)12(2)9-13(17)10-14(15,3)4/h5-7,9,13,16-18H,8,10H2,1-4H3/b7-5+,11-6-
InChIKeyVMJLDOPOFCGERL-WXLRGLDMSA-N
MW252.35 g/mol
LogP1.95
Rot. Bonds3

About 1-[(1E,3Z)-5-hydroxy-3-methylpenta-1,3-dienyl]-2,6,6-trimethylcyclohex-2-ene-1,4-diol

1-[(1E,3Z)-5-hydroxy-3-methylpenta-1,3-dienyl]-2,6,6-trimethylcyclohex-2-ene-1,4-diol (PubChem CID 118721178) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is 1-[(1E,3Z)-5-hydroxy-3-methylpenta-1,3-dienyl]-2,6,6-trimethylcyclohex-2-ene-1,4-diol.

Molecular Properties

Compound Name1-[(1E,3Z)-5-hydroxy-3-methylpenta-1,3-dienyl]-2,6,6-trimethylcyclohex-2-ene-1,4-diol
PubChem CID118721178
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name1-[(1E,3Z)-5-hydroxy-3-methylpenta-1,3-dienyl]-2,6,6-trimethylcyclohex-2-ene-1,4-diol
SMILESCC1=CC(O)CC(C)(C)C1(O)/C=C/C(C)=C\CO
InChIInChI=1S/C15H24O3/c1-11(6-8-16)5-7-15(18)12(2)9-13(17)10-14(15,3)4/h5-7,9,13,16-18H,8,10H2,1-4H3/b7-5+,11-6-
InChIKeyVMJLDOPOFCGERL-WXLRGLDMSA-N
XLogP1.95
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (2Z,4E)-5-(1,4-dihydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoate
CID 118721176
(1R,4R)-1-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1R,4S,6S)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,6,6-trimethylcyclohex-2-ene-1,4-diol
CID 162940308
(8R,9R)-8-[(1E,3Z)-5-hydroxy-3-methylpenta-1,3-dienyl]-7,9-dimethyl-9-(trifluoromethyl)-1,4-dioxaspiro[4.5]dec-6-en-8-ol
CID 100938584
[(1S,4S)-4-[(1E,3E)-4-cyano-3-methylbuta-1,3-dienyl]-4-hydroxy-3,5,5-trimethylcyclohex-2-en-1-yl] acetate
CID 14631307
methyl (2E,4E)-5-[(1S,4S)-4-acetyloxy-1-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate
CID 14631301
(1R,2R,4S)-1-[(1E,3E)-5-hydroxy-3-methylpenta-1,3-dienyl]-2,6,6-trimethyl-7-oxabicyclo[2.2.1]heptan-2-ol
CID 11470764
1'-[(1E,3E)-5-hydroxy-3-methylpenta-1,3-dienyl]-2'-methylspiro[1,3-dioxolane-2,4'-naphthalene]-1'-ol
CID 87741549
(1S,4R)-1-[(3S)-3-hydroxybutyl]-2,6,6-trimethylcyclohex-2-ene-1,4-diol
CID 162990853
(6R)-9-(bromomethylidene)-1,5,5-trimethylspiro[5.5]undeca-1,10-dien-3-ol
CID 134835095
(4E)-3-methyl-5-(2,2,6-trimethyl-1-bicyclo[4.1.0]heptanyl)penta-2,4-dien-1-ol
CID 152779167
4-ethyl-6-hydroxy-3-[(1E,3E)-5-hydroxy-3-methylpenta-1,3-dienyl]-2,4-dimethylcyclohex-2-en-1-one
CID 143197086
5-bromo-3-methylpenta-2,4-dien-1-ol
CID 138114565

Frequently Asked Questions

What is the IUPAC name of 1-[(1E,3Z)-5-hydroxy-3-methylpenta-1,3-dienyl]-2,6,6-trimethylcyclohex-2-ene-1,4-diol?
The IUPAC name of 1-[(1E,3Z)-5-hydroxy-3-methylpenta-1,3-dienyl]-2,6,6-trimethylcyclohex-2-ene-1,4-diol (CID 118721178) is 1-[(1E,3Z)-5-hydroxy-3-methylpenta-1,3-dienyl]-2,6,6-trimethylcyclohex-2-ene-1,4-diol.
What is the SMILES notation for 1-[(1E,3Z)-5-hydroxy-3-methylpenta-1,3-dienyl]-2,6,6-trimethylcyclohex-2-ene-1,4-diol?
The canonical SMILES for 1-[(1E,3Z)-5-hydroxy-3-methylpenta-1,3-dienyl]-2,6,6-trimethylcyclohex-2-ene-1,4-diol is CC1=CC(O)CC(C)(C)C1(O)/C=C/C(C)=C\CO.
What is the InChIKey of 1-[(1E,3Z)-5-hydroxy-3-methylpenta-1,3-dienyl]-2,6,6-trimethylcyclohex-2-ene-1,4-diol?
The InChIKey is VMJLDOPOFCGERL-WXLRGLDMSA-N. The full InChI is InChI=1S/C15H24O3/c1-11(6-8-16)5-7-15(18)12(2)9-13(17)10-14(15,3)4/h5-7,9,13,16-18H,8,10H2,1-4H3/b7-5+,11-6-.
What are the key properties of 1-[(1E,3Z)-5-hydroxy-3-methylpenta-1,3-dienyl]-2,6,6-trimethylcyclohex-2-ene-1,4-diol?
1-[(1E,3Z)-5-hydroxy-3-methylpenta-1,3-dienyl]-2,6,6-trimethylcyclohex-2-ene-1,4-diol has a molecular weight of 252.35 g/mol, XLogP of 1.95, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1E,3Z)-5-hydroxy-3-methylpenta-1,3-dienyl]-2,6,6-trimethylcyclohex-2-ene-1,4-diol is sourced from PubChem (CID 118721178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).