1-(2-ethylcyclohepten-1-yl)but-2-en-1-one

C13H20O — CID 69166734

IUPAC1-(2-ethylcyclohepten-1-yl)but-2-en-1-one
SMILESCC=CC(=O)C1=C(CC)CCCCC1
InChIInChI=1S/C13H20O/c1-3-8-13(14)12-10-7-5-6-9-11(12)4-2/h3,8H,4-7,9-10H2,1-2H3
InChIKeyNTCHQYKTVZIQCI-UHFFFAOYSA-N
MW192.30 g/mol
LogP3.80
Rot. Bonds3

About 1-(2-ethylcyclohepten-1-yl)but-2-en-1-one

1-(2-ethylcyclohepten-1-yl)but-2-en-1-one (PubChem CID 69166734) has the molecular formula C13H20O and a molecular weight of 192.30 g/mol. Its IUPAC name is 1-(2-ethylcyclohepten-1-yl)but-2-en-1-one.

Molecular Properties

Compound Name1-(2-ethylcyclohepten-1-yl)but-2-en-1-one
PubChem CID69166734
Molecular FormulaC13H20O
Molecular Weight192.30 g/mol
Exact Mass192.15
IUPAC Name1-(2-ethylcyclohepten-1-yl)but-2-en-1-one
SMILESCC=CC(=O)C1=C(CC)CCCCC1
InChIInChI=1S/C13H20O/c1-3-8-13(14)12-10-7-5-6-9-11(12)4-2/h3,8H,4-7,9-10H2,1-2H3
InChIKeyNTCHQYKTVZIQCI-UHFFFAOYSA-N
XLogP3.80
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.30
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylcyclohepten-1-yl)but-2-en-1-one?
The IUPAC name of 1-(2-ethylcyclohepten-1-yl)but-2-en-1-one (CID 69166734) is 1-(2-ethylcyclohepten-1-yl)but-2-en-1-one.
What is the SMILES notation for 1-(2-ethylcyclohepten-1-yl)but-2-en-1-one?
The canonical SMILES for 1-(2-ethylcyclohepten-1-yl)but-2-en-1-one is CC=CC(=O)C1=C(CC)CCCCC1.
What is the InChIKey of 1-(2-ethylcyclohepten-1-yl)but-2-en-1-one?
The InChIKey is NTCHQYKTVZIQCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O/c1-3-8-13(14)12-10-7-5-6-9-11(12)4-2/h3,8H,4-7,9-10H2,1-2H3.
What are the key properties of 1-(2-ethylcyclohepten-1-yl)but-2-en-1-one?
1-(2-ethylcyclohepten-1-yl)but-2-en-1-one has a molecular weight of 192.30 g/mol, XLogP of 3.80, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylcyclohepten-1-yl)but-2-en-1-one is sourced from PubChem (CID 69166734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).