1-(5-methyl-2,3-dihydro-1H-azulen-5-yl)ethanone

C13H16O — CID 142234797

IUPAC1-(5-methyl-2,3-dihydro-1H-azulen-5-yl)ethanone
SMILESCC(=O)C1(C)C=CC=C2CCCC2=C1
InChIInChI=1S/C13H16O/c1-10(14)13(2)8-4-7-11-5-3-6-12(11)9-13/h4,7-9H,3,5-6H2,1-2H3
InChIKeyKPVMZBAIQPKTOV-UHFFFAOYSA-N
MW188.27 g/mol
LogP3.19
Rot. Bonds1

About 1-(5-methyl-2,3-dihydro-1H-azulen-5-yl)ethanone

1-(5-methyl-2,3-dihydro-1H-azulen-5-yl)ethanone (PubChem CID 142234797) has the molecular formula C13H16O and a molecular weight of 188.27 g/mol. Its IUPAC name is 1-(5-methyl-2,3-dihydro-1H-azulen-5-yl)ethanone.

Molecular Properties

Compound Name1-(5-methyl-2,3-dihydro-1H-azulen-5-yl)ethanone
PubChem CID142234797
Molecular FormulaC13H16O
Molecular Weight188.27 g/mol
Exact Mass188.12
IUPAC Name1-(5-methyl-2,3-dihydro-1H-azulen-5-yl)ethanone
SMILESCC(=O)C1(C)C=CC=C2CCCC2=C1
InChIInChI=1S/C13H16O/c1-10(14)13(2)8-4-7-11-5-3-6-12(11)9-13/h4,7-9H,3,5-6H2,1-2H3
InChIKeyKPVMZBAIQPKTOV-UHFFFAOYSA-N
XLogP3.19
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-(6-methylspiro[3,4-dihydro-2H-benzo[7]annulene-1,1'-cyclopropane]-6-yl)ethanone
CID 142003178
5-methyl-2-oxo-1,3-dihydrocyclohepta[b]pyrrole-5-carboxamide
CID 143019432
8,8-dimethyl-1,2,3,4-tetrahydrocyclohepta[b]pyridine;ethane
CID 143347512
1-methyl-5-phenylcyclohexa-2,4-diene-1-carboxylic acid
CID 70699977
7,7-dimethyl-1,2,3,6-tetrahydroazulen-5-one
CID 123703518
methyl 4-(4-acetylcyclohexa-1,3-dien-1-yl)cyclohepta-1,3-diene-1-carboxylate
CID 138657175
ethane;2,3,4,8-tetrahydro-1H-benzo[7]annulene
CID 143640456
1-cyclodeca-1,3-dien-1-ylcyclodeca-1,3-diene
CID 54521470
1-cyclopenta-1,3-dien-1-ylcyclopenta-1,3-diene;bis(2-methylprop-2-enoic acid)
CID 174976084
8,8-dimethyl-3,4-dihydro-2H-cyclohepta[c]pyridine-1-thione
CID 143253436
1-(6,6-dimethylpyran-2-yl)ethanone
CID 130031431
N-(5-amino-5-methylcyclohexa-1,3-dien-1-yl)acetamide
CID 70343405

Frequently Asked Questions

What is the IUPAC name of 1-(5-methyl-2,3-dihydro-1H-azulen-5-yl)ethanone?
The IUPAC name of 1-(5-methyl-2,3-dihydro-1H-azulen-5-yl)ethanone (CID 142234797) is 1-(5-methyl-2,3-dihydro-1H-azulen-5-yl)ethanone.
What is the SMILES notation for 1-(5-methyl-2,3-dihydro-1H-azulen-5-yl)ethanone?
The canonical SMILES for 1-(5-methyl-2,3-dihydro-1H-azulen-5-yl)ethanone is CC(=O)C1(C)C=CC=C2CCCC2=C1.
What is the InChIKey of 1-(5-methyl-2,3-dihydro-1H-azulen-5-yl)ethanone?
The InChIKey is KPVMZBAIQPKTOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O/c1-10(14)13(2)8-4-7-11-5-3-6-12(11)9-13/h4,7-9H,3,5-6H2,1-2H3.
What are the key properties of 1-(5-methyl-2,3-dihydro-1H-azulen-5-yl)ethanone?
1-(5-methyl-2,3-dihydro-1H-azulen-5-yl)ethanone has a molecular weight of 188.27 g/mol, XLogP of 3.19, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methyl-2,3-dihydro-1H-azulen-5-yl)ethanone is sourced from PubChem (CID 142234797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).