(E)-5-[(1S)-1-hydroxy-2,2,6-trimethyl-4-oxocyclohexyl]-3-methylpent-4-enoic acid

C15H24O4 — CID 56603819

IUPAC(E)-5-[(1S)-1-hydroxy-2,2,6-trimethyl-4-oxocyclohexyl]-3-methylpent-4-enoic acid
SMILESCC(/C=C/[C@@]1(O)C(C)CC(=O)CC1(C)C)CC(=O)O
InChIInChI=1S/C15H24O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-6,10-11,19H,7-9H2,1-4H3,(H,17,18)/b6-5+/t10?,11?,15-/m1/s1
InChIKeyIKYNGUXEEMEAFY-KSASRQGMSA-N
MW268.35 g/mol
LogP2.41
Rot. Bonds4

About (E)-5-[(1S)-1-hydroxy-2,2,6-trimethyl-4-oxocyclohexyl]-3-methylpent-4-enoic acid

(E)-5-[(1S)-1-hydroxy-2,2,6-trimethyl-4-oxocyclohexyl]-3-methylpent-4-enoic acid (PubChem CID 56603819) has the molecular formula C15H24O4 and a molecular weight of 268.35 g/mol. Its IUPAC name is (E)-5-[(1S)-1-hydroxy-2,2,6-trimethyl-4-oxocyclohexyl]-3-methylpent-4-enoic acid.

Molecular Properties

Compound Name(E)-5-[(1S)-1-hydroxy-2,2,6-trimethyl-4-oxocyclohexyl]-3-methylpent-4-enoic acid
PubChem CID56603819
Molecular FormulaC15H24O4
Molecular Weight268.35 g/mol
Exact Mass268.17
IUPAC Name(E)-5-[(1S)-1-hydroxy-2,2,6-trimethyl-4-oxocyclohexyl]-3-methylpent-4-enoic acid
SMILESCC(/C=C/[C@@]1(O)C(C)CC(=O)CC1(C)C)CC(=O)O
InChIInChI=1S/C15H24O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-6,10-11,19H,7-9H2,1-4H3,(H,17,18)/b6-5+/t10?,11?,15-/m1/s1
InChIKeyIKYNGUXEEMEAFY-KSASRQGMSA-N
XLogP2.41
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2Z,4E)-5-[(1R,6R)-1-hydroxy-2,2,6-trimethyl-4-oxocyclohexyl]-3-methylpenta-2,4-dienoic acid
CID 14702799
Libertalide B
CID 139589847
(3R,4S,5R)-4-hydroxy-4-[(E,3R)-3-hydroxybut-1-enyl]-3-(hydroxymethyl)-3,5-dimethylcyclohexan-1-one
CID 101362067
4,5-Dihydroblumenol
CID 21630916
17-(1-Hydroxy-2,2,6-trimethyl-4-oxocyclohexyl)-2,6,11,15-tetramethylheptadeca-2,4,6,8,10,12,14,16-octaenoic acid
CID 162874704
4-Hydroxy-4-[(E)-3-hydroxybut-1-enyl]-3,3,5-trimethylcyclohexan-1-one
CID 23136584
(2E,4E,6E,8E,10E,12E,14E,16E)-17-[(1S,6S)-1-hydroxy-2,2,6-trimethyl-4-oxocyclohexyl]-2,6,11,15-tetramethylheptadeca-2,4,6,8,10,12,14,16-octaenoic acid
CID 14160635
(4S)-4-hydroxy-4-[(E,3R)-3-hydroxybut-1-enyl]-3,3,5-trimethylcyclohexan-1-one
CID 15847407
(4aR,5S,8aR)-4a-hydroxy-5,8a-dimethyl-5,6,7,8-tetrahydro-1H-naphthalen-2-one
CID 49831849
(2E,4E,6E,8E,10E,12E)-13-[(1R,6S)-1-hydroxy-2,2,6-trimethyl-4-oxocyclohexyl]-2,6,11-trimethyltrideca-2,4,6,8,10,12-hexaenoic acid
CID 101202075
(2E,4E,6E,8E,10E,12E,14E,16E)-17-[(1R,6R)-1-hydroxy-2,2,6-trimethyl-4-oxocyclohexyl]-2,6,11,15-tetramethylheptadeca-2,4,6,8,10,12,14,16-octaenoic acid
CID 162874705
trans-(4S,5S)-4-hydroxy-4-[(E,3R)-3-hydroxybut-1-enyl]-3,3,5-trimethylcyclohexan-1-one
CID 162964206

Frequently Asked Questions

What is the IUPAC name of (E)-5-[(1S)-1-hydroxy-2,2,6-trimethyl-4-oxocyclohexyl]-3-methylpent-4-enoic acid?
The IUPAC name of (E)-5-[(1S)-1-hydroxy-2,2,6-trimethyl-4-oxocyclohexyl]-3-methylpent-4-enoic acid (CID 56603819) is (E)-5-[(1S)-1-hydroxy-2,2,6-trimethyl-4-oxocyclohexyl]-3-methylpent-4-enoic acid.
What is the SMILES notation for (E)-5-[(1S)-1-hydroxy-2,2,6-trimethyl-4-oxocyclohexyl]-3-methylpent-4-enoic acid?
The canonical SMILES for (E)-5-[(1S)-1-hydroxy-2,2,6-trimethyl-4-oxocyclohexyl]-3-methylpent-4-enoic acid is CC(/C=C/[C@@]1(O)C(C)CC(=O)CC1(C)C)CC(=O)O.
What is the InChIKey of (E)-5-[(1S)-1-hydroxy-2,2,6-trimethyl-4-oxocyclohexyl]-3-methylpent-4-enoic acid?
The InChIKey is IKYNGUXEEMEAFY-KSASRQGMSA-N. The full InChI is InChI=1S/C15H24O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-6,10-11,19H,7-9H2,1-4H3,(H,17,18)/b6-5+/t10?,11?,15-/m1/s1.
What are the key properties of (E)-5-[(1S)-1-hydroxy-2,2,6-trimethyl-4-oxocyclohexyl]-3-methylpent-4-enoic acid?
(E)-5-[(1S)-1-hydroxy-2,2,6-trimethyl-4-oxocyclohexyl]-3-methylpent-4-enoic acid has a molecular weight of 268.35 g/mol, XLogP of 2.41, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-[(1S)-1-hydroxy-2,2,6-trimethyl-4-oxocyclohexyl]-3-methylpent-4-enoic acid is sourced from PubChem (CID 56603819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).