2-(3-oxobutan-2-yl)cycloheptene-1-carbaldehyde

C12H18O2 — CID 12764656

IUPAC2-(3-oxobutan-2-yl)cycloheptene-1-carbaldehyde
SMILESCC(=O)C(C)C1=C(C=O)CCCCC1
InChIInChI=1S/C12H18O2/c1-9(10(2)14)12-7-5-3-4-6-11(12)8-13/h8-9H,3-7H2,1-2H3
InChIKeyCLQLFGSCWIGBRS-UHFFFAOYSA-N
MW194.27 g/mol
LogP2.67
Rot. Bonds3

About 2-(3-oxobutan-2-yl)cycloheptene-1-carbaldehyde

2-(3-oxobutan-2-yl)cycloheptene-1-carbaldehyde (PubChem CID 12764656) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is 2-(3-oxobutan-2-yl)cycloheptene-1-carbaldehyde.

Molecular Properties

Compound Name2-(3-oxobutan-2-yl)cycloheptene-1-carbaldehyde
PubChem CID12764656
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name2-(3-oxobutan-2-yl)cycloheptene-1-carbaldehyde
SMILESCC(=O)C(C)C1=C(C=O)CCCCC1
InChIInChI=1S/C12H18O2/c1-9(10(2)14)12-7-5-3-4-6-11(12)8-13/h8-9H,3-7H2,1-2H3
InChIKeyCLQLFGSCWIGBRS-UHFFFAOYSA-N
XLogP2.67
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(1S)-1-hydroxy-4-methylpentyl]cyclohexene-1-carbaldehyde
CID 87556618
2-methoxycycloheptene-1-carbaldehyde
CID 14143561
tert-butyl 2-(2-formylcyclopenten-1-yl)acetate
CID 14088604
acetic acid;cyclohexene-1-carbaldehyde
CID 175385909
1-cyclooctylidenepropan-2-one
CID 12700422
cyclohexanone;2-methylpropanal
CID 87878971
2-(cyclopentylidenemethyl)cyclohexene-1-carbaldehyde
CID 102254884
(3S)-3-[4-[[(1R,2S)-2-hydroxycyclopentyl]methyl]phenyl]butan-2-one
CID 167002857
2-[(2Z,4E,6Z)-6-methylocta-2,4,6-trien-4-yl]cyclohexene-1-carbaldehyde
CID 89029169
cyclohexanone;propan-2-ol
CID 21257602
cyclohexanone;bis(propan-2-ol)
CID 163612877
cyclohexanone;4-methylpentan-2-one
CID 22995271

Frequently Asked Questions

What is the IUPAC name of 2-(3-oxobutan-2-yl)cycloheptene-1-carbaldehyde?
The IUPAC name of 2-(3-oxobutan-2-yl)cycloheptene-1-carbaldehyde (CID 12764656) is 2-(3-oxobutan-2-yl)cycloheptene-1-carbaldehyde.
What is the SMILES notation for 2-(3-oxobutan-2-yl)cycloheptene-1-carbaldehyde?
The canonical SMILES for 2-(3-oxobutan-2-yl)cycloheptene-1-carbaldehyde is CC(=O)C(C)C1=C(C=O)CCCCC1.
What is the InChIKey of 2-(3-oxobutan-2-yl)cycloheptene-1-carbaldehyde?
The InChIKey is CLQLFGSCWIGBRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2/c1-9(10(2)14)12-7-5-3-4-6-11(12)8-13/h8-9H,3-7H2,1-2H3.
What are the key properties of 2-(3-oxobutan-2-yl)cycloheptene-1-carbaldehyde?
2-(3-oxobutan-2-yl)cycloheptene-1-carbaldehyde has a molecular weight of 194.27 g/mol, XLogP of 2.67, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-oxobutan-2-yl)cycloheptene-1-carbaldehyde is sourced from PubChem (CID 12764656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).