1-cyclohepta-1,3,6-trien-1-ylpropan-1-one

C10H12O — CID 123139786

IUPAC1-cyclohepta-1,3,6-trien-1-ylpropan-1-one
SMILESCCC(=O)C1=CC=CCC=C1
InChIInChI=1S/C10H12O/c1-2-10(11)9-7-5-3-4-6-8-9/h3,5-8H,2,4H2,1H3
InChIKeyHICBLJMBDPHEMI-UHFFFAOYSA-N
MW148.20 g/mol
LogP2.41
Rot. Bonds2

About 1-cyclohepta-1,3,6-trien-1-ylpropan-1-one

1-cyclohepta-1,3,6-trien-1-ylpropan-1-one (PubChem CID 123139786) has the molecular formula C10H12O and a molecular weight of 148.20 g/mol. Its IUPAC name is 1-cyclohepta-1,3,6-trien-1-ylpropan-1-one.

Molecular Properties

Compound Name1-cyclohepta-1,3,6-trien-1-ylpropan-1-one
PubChem CID123139786
Molecular FormulaC10H12O
Molecular Weight148.20 g/mol
Exact Mass148.09
IUPAC Name1-cyclohepta-1,3,6-trien-1-ylpropan-1-one
SMILESCCC(=O)C1=CC=CCC=C1
InChIInChI=1S/C10H12O/c1-2-10(11)9-7-5-3-4-6-8-9/h3,5-8H,2,4H2,1H3
InChIKeyHICBLJMBDPHEMI-UHFFFAOYSA-N
XLogP2.41
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.20
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

cyclohepta-1,3,6-triene-1-carboxamide;ethane
CID 143923802
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CID 160651771
cyclohepta-1,3,6-triene-1-carboxamide
CID 53421645
1-(1,2-dihydropyridin-5-yl)propan-1-one
CID 156524495
cyclohepta-1,3,6-trien-1-yl-(2-methyl-1,3-oxazol-4-yl)methanone;ethane
CID 143936239
cyclohepta-1,3,6-trien-1-yl-(3,4-dimethylphenyl)methanone
CID 142073743
(2E)-1-cyclohepta-1,3,6-trien-1-yl-2-ethenylpenta-2,4-dien-1-one;ethane
CID 155599989
cyclohepta-1,3,6-trien-1-yl-(4-methylcyclohexa-1,5-dien-1-yl)methanone;ethane
CID 144610959
N-[(Z)-2-ethyliminopent-3-enyl]cyclohepta-1,3,6-triene-1-carboxamide
CID 170724336
N-cyclohepta-1,3,6-trien-1-yl-N-(2-methylbutan-2-yl)propanamide
CID 153346824
1-[2-cyclohepta-1,3,6-trien-1-ylethyl(methyl)amino]pentan-3-one
CID 145022206
(2E)-1-cyclohepta-1,3,6-trien-1-yl-2-ethenylpenta-2,4-dien-1-one
CID 155599990

Frequently Asked Questions

What is the IUPAC name of 1-cyclohepta-1,3,6-trien-1-ylpropan-1-one?
The IUPAC name of 1-cyclohepta-1,3,6-trien-1-ylpropan-1-one (CID 123139786) is 1-cyclohepta-1,3,6-trien-1-ylpropan-1-one.
What is the SMILES notation for 1-cyclohepta-1,3,6-trien-1-ylpropan-1-one?
The canonical SMILES for 1-cyclohepta-1,3,6-trien-1-ylpropan-1-one is CCC(=O)C1=CC=CCC=C1.
What is the InChIKey of 1-cyclohepta-1,3,6-trien-1-ylpropan-1-one?
The InChIKey is HICBLJMBDPHEMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O/c1-2-10(11)9-7-5-3-4-6-8-9/h3,5-8H,2,4H2,1H3.
What are the key properties of 1-cyclohepta-1,3,6-trien-1-ylpropan-1-one?
1-cyclohepta-1,3,6-trien-1-ylpropan-1-one has a molecular weight of 148.20 g/mol, XLogP of 2.41, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohepta-1,3,6-trien-1-ylpropan-1-one is sourced from PubChem (CID 123139786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).