3-[(2E)-1-methyl-2-propylidenecyclobutyl]butan-2-one

C12H20O — CID 58644804

IUPAC3-[(2E)-1-methyl-2-propylidenecyclobutyl]butan-2-one
SMILESCC/C=C1\CCC1(C)C(C)C(C)=O
InChIInChI=1S/C12H20O/c1-5-6-11-7-8-12(11,4)9(2)10(3)13/h6,9H,5,7-8H2,1-4H3/b11-6+
InChIKeyQOZCTBMKABMEGA-IZZDOVSWSA-N
MW180.29 g/mol
LogP3.35
Rot. Bonds3

About 3-[(2E)-1-methyl-2-propylidenecyclobutyl]butan-2-one

3-[(2E)-1-methyl-2-propylidenecyclobutyl]butan-2-one (PubChem CID 58644804) has the molecular formula C12H20O and a molecular weight of 180.29 g/mol. Its IUPAC name is 3-[(2E)-1-methyl-2-propylidenecyclobutyl]butan-2-one.

Molecular Properties

Compound Name3-[(2E)-1-methyl-2-propylidenecyclobutyl]butan-2-one
PubChem CID58644804
Molecular FormulaC12H20O
Molecular Weight180.29 g/mol
Exact Mass180.15
IUPAC Name3-[(2E)-1-methyl-2-propylidenecyclobutyl]butan-2-one
SMILESCC/C=C1\CCC1(C)C(C)C(C)=O
InChIInChI=1S/C12H20O/c1-5-6-11-7-8-12(11,4)9(2)10(3)13/h6,9H,5,7-8H2,1-4H3/b11-6+
InChIKeyQOZCTBMKABMEGA-IZZDOVSWSA-N
XLogP3.35
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[(2R,3Z,5E)-5-fluorohepta-3,5-dien-2-yl]-1-methyl-2-propylidenecyclohexane
CID 167278340
2-(2-methyl-3-propylideneoxetan-2-yl)oxyethanol
CID 175420750
2-(cyclopropylmethyl)-3-oxobutanoic acid
CID 135150499
2-(4,4-difluorocyclohexa-1,5-dien-1-yl)-3-methylpent-2-enoic acid
CID 67287769
(Z)-2-methyl-4-(propylideneamino)pent-3-enoic acid
CID 118281600
N-[(1S,2E)-2-(iodomethylidene)-1-methylcyclobutyl]acetamide
CID 58853085
1-[(2Z)-2-(bromomethylidene)-1-methylcyclopentyl]ethanone
CID 13429439
(1S,3E)-3-(bromomethylidene)-1,2,2-trimethylcyclopentane-1-carboxylic acid
CID 7140213
3-amino-4-(3,3-difluorocyclobutyl)butan-2-one
CID 142882728
(3R,10R,13S,17E)-3-(difluoromethyl)-5,13-dimethyl-17-propylidene-2,4,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 170201857
2-[1-(1-aminoethyl)-4-ethylcyclohexyl]acetic acid
CID 66096041
3-ethyl-1-hydroxycyclobutane-1-carboxylic acid
CID 90717755

Frequently Asked Questions

What is the IUPAC name of 3-[(2E)-1-methyl-2-propylidenecyclobutyl]butan-2-one?
The IUPAC name of 3-[(2E)-1-methyl-2-propylidenecyclobutyl]butan-2-one (CID 58644804) is 3-[(2E)-1-methyl-2-propylidenecyclobutyl]butan-2-one.
What is the SMILES notation for 3-[(2E)-1-methyl-2-propylidenecyclobutyl]butan-2-one?
The canonical SMILES for 3-[(2E)-1-methyl-2-propylidenecyclobutyl]butan-2-one is CC/C=C1\CCC1(C)C(C)C(C)=O.
What is the InChIKey of 3-[(2E)-1-methyl-2-propylidenecyclobutyl]butan-2-one?
The InChIKey is QOZCTBMKABMEGA-IZZDOVSWSA-N. The full InChI is InChI=1S/C12H20O/c1-5-6-11-7-8-12(11,4)9(2)10(3)13/h6,9H,5,7-8H2,1-4H3/b11-6+.
What are the key properties of 3-[(2E)-1-methyl-2-propylidenecyclobutyl]butan-2-one?
3-[(2E)-1-methyl-2-propylidenecyclobutyl]butan-2-one has a molecular weight of 180.29 g/mol, XLogP of 3.35, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E)-1-methyl-2-propylidenecyclobutyl]butan-2-one is sourced from PubChem (CID 58644804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).