(E)-4-(4,4-dimethylcyclohexyl)but-3-en-2-one

C12H20O — CID 130596270

IUPAC(E)-4-(4,4-dimethylcyclohexyl)but-3-en-2-one
SMILESCC(=O)/C=C/C1CCC(C)(C)CC1
InChIInChI=1S/C12H20O/c1-10(13)4-5-11-6-8-12(2,3)9-7-11/h4-5,11H,6-9H2,1-3H3/b5-4+
InChIKeyVAYXDKYMZNXIQY-SNAWJCMRSA-N
MW180.29 g/mol
LogP3.35
Rot. Bonds2

About (E)-4-(4,4-dimethylcyclohexyl)but-3-en-2-one

(E)-4-(4,4-dimethylcyclohexyl)but-3-en-2-one (PubChem CID 130596270) has the molecular formula C12H20O and a molecular weight of 180.29 g/mol. Its IUPAC name is (E)-4-(4,4-dimethylcyclohexyl)but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-(4,4-dimethylcyclohexyl)but-3-en-2-one
PubChem CID130596270
Molecular FormulaC12H20O
Molecular Weight180.29 g/mol
Exact Mass180.15
IUPAC Name(E)-4-(4,4-dimethylcyclohexyl)but-3-en-2-one
SMILESCC(=O)/C=C/C1CCC(C)(C)CC1
InChIInChI=1S/C12H20O/c1-10(13)4-5-11-6-8-12(2,3)9-7-11/h4-5,11H,6-9H2,1-3H3/b5-4+
InChIKeyVAYXDKYMZNXIQY-SNAWJCMRSA-N
XLogP3.35
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.29
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4,4-dimethylcyclohexyl)prop-2-enal
CID 130596296
(E)-4-[(1R,3S,6R)-2,2,3,6-tetramethylcyclohexyl]but-3-en-2-one
CID 102395529
4-[(1S,3S,6R)-2,2,3,6-tetramethylcyclohexyl]but-3-en-2-one
CID 155254907
4-[(1S)-2,2,6-trimethylcyclohexyl]but-3-en-2-one
CID 57031667
(E)-4-[(1S,2R)-1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptan-2-yl]but-3-en-2-one
CID 146180430
(E)-4-(3,3-dimethyl-2-methylidenecyclohexyl)but-3-en-2-one
CID 135020252
4-(5-chloro-2,2-dimethyl-6-methylidenecyclohexyl)but-3-en-2-one
CID 57031902
cis-(2S,6R)-2,4,4-trimethyl-6-[(E)-3-oxobut-1-enyl]cyclohexan-1-one
CID 163004329
(Z)-1-(1-methylcyclohexyl)pent-2-ene-1,4-dione
CID 67615765
cis-(1R,3R)-2,2-dimethyl-3-(3-oxobut-1-enyl)cyclopropane-1-carboxylic acid
CID 57004186
2,2-dimethyl-3-[(E)-3-oxobut-1-enyl]cyclopropane-1-carbonyl chloride
CID 88716019
(E)-hex-3-ene-2,5-dione
CID 5363639

Frequently Asked Questions

What is the IUPAC name of (E)-4-(4,4-dimethylcyclohexyl)but-3-en-2-one?
The IUPAC name of (E)-4-(4,4-dimethylcyclohexyl)but-3-en-2-one (CID 130596270) is (E)-4-(4,4-dimethylcyclohexyl)but-3-en-2-one.
What is the SMILES notation for (E)-4-(4,4-dimethylcyclohexyl)but-3-en-2-one?
The canonical SMILES for (E)-4-(4,4-dimethylcyclohexyl)but-3-en-2-one is CC(=O)/C=C/C1CCC(C)(C)CC1.
What is the InChIKey of (E)-4-(4,4-dimethylcyclohexyl)but-3-en-2-one?
The InChIKey is VAYXDKYMZNXIQY-SNAWJCMRSA-N. The full InChI is InChI=1S/C12H20O/c1-10(13)4-5-11-6-8-12(2,3)9-7-11/h4-5,11H,6-9H2,1-3H3/b5-4+.
What are the key properties of (E)-4-(4,4-dimethylcyclohexyl)but-3-en-2-one?
(E)-4-(4,4-dimethylcyclohexyl)but-3-en-2-one has a molecular weight of 180.29 g/mol, XLogP of 3.35, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(4,4-dimethylcyclohexyl)but-3-en-2-one is sourced from PubChem (CID 130596270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).