2-buta-1,3-dienylcyclohexan-1-one

C10H14O — CID 57083656

IUPAC2-buta-1,3-dienylcyclohexan-1-one
SMILESC=CC=CC1CCCCC1=O
InChIInChI=1S/C10H14O/c1-2-3-6-9-7-4-5-8-10(9)11/h2-3,6,9H,1,4-5,7-8H2
InChIKeyVAZFIZJJOLBLDM-UHFFFAOYSA-N
MW150.22 g/mol
LogP2.49
Rot. Bonds2

About 2-buta-1,3-dienylcyclohexan-1-one

2-buta-1,3-dienylcyclohexan-1-one (PubChem CID 57083656) has the molecular formula C10H14O and a molecular weight of 150.22 g/mol. Its IUPAC name is 2-buta-1,3-dienylcyclohexan-1-one.

Molecular Properties

Compound Name2-buta-1,3-dienylcyclohexan-1-one
PubChem CID57083656
Molecular FormulaC10H14O
Molecular Weight150.22 g/mol
Exact Mass150.10
IUPAC Name2-buta-1,3-dienylcyclohexan-1-one
SMILESC=CC=CC1CCCCC1=O
InChIInChI=1S/C10H14O/c1-2-3-6-9-7-4-5-8-10(9)11/h2-3,6,9H,1,4-5,7-8H2
InChIKeyVAZFIZJJOLBLDM-UHFFFAOYSA-N
XLogP2.49
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.22
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-Acetyl-1-methylcyclohexene
CID 93019
Bicyclo[2.2.2]oct-5-en-2-one
CID 137507
Cyclohexanone, 2-(2-propen-1-yl)-
CID 78944
1-(2-Cyclopentenyl)-2-propanone
CID 98095
Bicyclo[3.2.1]oct-6-en-3-one
CID 556383
3-Ethenylcyclohexan-1-one
CID 557300
Bicyclo[3.3.1]non-2-en-9-one
CID 20986
1-(4-Methyl-3-cyclohexen-1-yl)-ethanone, (R)-
CID 10909635
1-(4-Methyl-3-cyclohexen-1-yl)-ethanone, (S)-
CID 11344055
rac-(1R,4R)-bicyclo(2.2.2)oct-5-en-2-one
CID 12481529
6-Prop-1-enylbicyclo[3.1.0]hexan-2-one
CID 556486
4,4a,5,6-Tetrahydro-2(3H)-naphthalenone
CID 277448

Frequently Asked Questions

What is the IUPAC name of 2-buta-1,3-dienylcyclohexan-1-one?
The IUPAC name of 2-buta-1,3-dienylcyclohexan-1-one (CID 57083656) is 2-buta-1,3-dienylcyclohexan-1-one.
What is the SMILES notation for 2-buta-1,3-dienylcyclohexan-1-one?
The canonical SMILES for 2-buta-1,3-dienylcyclohexan-1-one is C=CC=CC1CCCCC1=O.
What is the InChIKey of 2-buta-1,3-dienylcyclohexan-1-one?
The InChIKey is VAZFIZJJOLBLDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O/c1-2-3-6-9-7-4-5-8-10(9)11/h2-3,6,9H,1,4-5,7-8H2.
What are the key properties of 2-buta-1,3-dienylcyclohexan-1-one?
2-buta-1,3-dienylcyclohexan-1-one has a molecular weight of 150.22 g/mol, XLogP of 2.49, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-buta-1,3-dienylcyclohexan-1-one is sourced from PubChem (CID 57083656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).