(E)-1-(3,4-dihydroxycyclohexyl)-4-methylpent-1-en-3-one

C12H20O3 — CID 140651359

IUPAC(E)-1-(3,4-dihydroxycyclohexyl)-4-methylpent-1-en-3-one
SMILESCC(C)C(=O)/C=C/C1CCC(O)C(O)C1
InChIInChI=1S/C12H20O3/c1-8(2)10(13)5-3-9-4-6-11(14)12(15)7-9/h3,5,8-9,11-12,14-15H,4,6-7H2,1-2H3/b5-3+
InChIKeyAHJOKAQMSJVVSD-HWKANZROSA-N
MW212.29 g/mol
LogP1.29
Rot. Bonds3

About (E)-1-(3,4-dihydroxycyclohexyl)-4-methylpent-1-en-3-one

(E)-1-(3,4-dihydroxycyclohexyl)-4-methylpent-1-en-3-one (PubChem CID 140651359) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is (E)-1-(3,4-dihydroxycyclohexyl)-4-methylpent-1-en-3-one.

Molecular Properties

Compound Name(E)-1-(3,4-dihydroxycyclohexyl)-4-methylpent-1-en-3-one
PubChem CID140651359
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name(E)-1-(3,4-dihydroxycyclohexyl)-4-methylpent-1-en-3-one
SMILESCC(C)C(=O)/C=C/C1CCC(O)C(O)C1
InChIInChI=1S/C12H20O3/c1-8(2)10(13)5-3-9-4-6-11(14)12(15)7-9/h3,5,8-9,11-12,14-15H,4,6-7H2,1-2H3/b5-3+
InChIKeyAHJOKAQMSJVVSD-HWKANZROSA-N
XLogP1.29
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[3-[(E)-4-methyl-3-oxopent-1-enyl]cyclohexyl]boronic acid
CID 140651193
propan-2-yl (E)-3-(4-hydroxy-3-methoxycyclohexyl)prop-2-enoate
CID 140801871
methyl (E)-3-[(3S,4R)-3,4-dihydroxycyclopentyl]prop-2-enoate
CID 52916605
(E)-N-cyclopropyl-3-[(3S,4R)-3,4-dihydroxycyclopentyl]prop-2-enamide
CID 52915036
ethyl (E)-3-[(3R,4S)-3,4-dihydroxycyclopentyl]prop-2-enoate
CID 52916277
1-[(1S,3R,4R)-3,4-dihydroxycyclohexyl]ethanone
CID 93498647
carbonic acid;cyclobutane-1,2-diol
CID 122598363
4-(propan-2-ylamino)cyclohexane-1,2-diol
CID 140651250
1-[(3R,4R)-4-hydroxy-3-methoxycyclohexyl]-2-methylpropan-1-one
CID 163879903
tert-butyl N-[(E,2S)-5-cyclohexyl-3-oxopent-4-en-2-yl]carbamate
CID 102419401
methyl (E)-3-(3,4-dimethoxycyclohexyl)prop-2-enoate
CID 44668441
(1R)-4-methylcyclohexane-1,2-diol
CID 89138285

Frequently Asked Questions

What is the IUPAC name of (E)-1-(3,4-dihydroxycyclohexyl)-4-methylpent-1-en-3-one?
The IUPAC name of (E)-1-(3,4-dihydroxycyclohexyl)-4-methylpent-1-en-3-one (CID 140651359) is (E)-1-(3,4-dihydroxycyclohexyl)-4-methylpent-1-en-3-one.
What is the SMILES notation for (E)-1-(3,4-dihydroxycyclohexyl)-4-methylpent-1-en-3-one?
The canonical SMILES for (E)-1-(3,4-dihydroxycyclohexyl)-4-methylpent-1-en-3-one is CC(C)C(=O)/C=C/C1CCC(O)C(O)C1.
What is the InChIKey of (E)-1-(3,4-dihydroxycyclohexyl)-4-methylpent-1-en-3-one?
The InChIKey is AHJOKAQMSJVVSD-HWKANZROSA-N. The full InChI is InChI=1S/C12H20O3/c1-8(2)10(13)5-3-9-4-6-11(14)12(15)7-9/h3,5,8-9,11-12,14-15H,4,6-7H2,1-2H3/b5-3+.
What are the key properties of (E)-1-(3,4-dihydroxycyclohexyl)-4-methylpent-1-en-3-one?
(E)-1-(3,4-dihydroxycyclohexyl)-4-methylpent-1-en-3-one has a molecular weight of 212.29 g/mol, XLogP of 1.29, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3,4-dihydroxycyclohexyl)-4-methylpent-1-en-3-one is sourced from PubChem (CID 140651359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).