7-butylcyclohept-2-en-1-one

C11H18O — CID 13297854

IUPAC7-butylcyclohept-2-en-1-one
SMILESCCCCC1CCCC=CC1=O
InChIInChI=1S/C11H18O/c1-2-3-7-10-8-5-4-6-9-11(10)12/h6,9-10H,2-5,7-8H2,1H3
InChIKeyLLDOZTYBOHLWFC-UHFFFAOYSA-N
MW166.26 g/mol
LogP3.10
Rot. Bonds3

About 7-butylcyclohept-2-en-1-one

7-butylcyclohept-2-en-1-one (PubChem CID 13297854) has the molecular formula C11H18O and a molecular weight of 166.26 g/mol. Its IUPAC name is 7-butylcyclohept-2-en-1-one.

Molecular Properties

Compound Name7-butylcyclohept-2-en-1-one
PubChem CID13297854
Molecular FormulaC11H18O
Molecular Weight166.26 g/mol
Exact Mass166.14
IUPAC Name7-butylcyclohept-2-en-1-one
SMILESCCCCC1CCCC=CC1=O
InChIInChI=1S/C11H18O/c1-2-3-7-10-8-5-4-6-9-11(10)12/h6,9-10H,2-5,7-8H2,1H3
InChIKeyLLDOZTYBOHLWFC-UHFFFAOYSA-N
XLogP3.10
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.26
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

6-heptylcyclohex-2-en-1-one
CID 19005489
(7R)-7-methylcyclohept-2-en-1-one
CID 13297857
7-methylcyclohept-2-en-1-one
CID 11309509
[(1S,3S)-3-butyl-2-oxocyclohexyl] acetate
CID 71394316
2-butylcyclopentan-1-one;methanamine
CID 174247706
2-butylcyclopentan-1-one;N,N-dimethylmethanamine
CID 145289923
2-butylcyclohexan-1-one;ethene
CID 174843360
3-butyloxan-2-one;ethane
CID 142135562
6-but-3-enylcyclohex-2-en-1-one
CID 130026692
(6R)-1-iodo-6-pentylcyclohexene
CID 101240522
(6Z)-2-dodecyl-2,3,4,5,8,9-hexahydrooxecin-10-one
CID 45029054
trans-(2S,6S)-2,6-dipropylcyclohexan-1-one
CID 12712312

Frequently Asked Questions

What is the IUPAC name of 7-butylcyclohept-2-en-1-one?
The IUPAC name of 7-butylcyclohept-2-en-1-one (CID 13297854) is 7-butylcyclohept-2-en-1-one.
What is the SMILES notation for 7-butylcyclohept-2-en-1-one?
The canonical SMILES for 7-butylcyclohept-2-en-1-one is CCCCC1CCCC=CC1=O.
What is the InChIKey of 7-butylcyclohept-2-en-1-one?
The InChIKey is LLDOZTYBOHLWFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O/c1-2-3-7-10-8-5-4-6-9-11(10)12/h6,9-10H,2-5,7-8H2,1H3.
What are the key properties of 7-butylcyclohept-2-en-1-one?
7-butylcyclohept-2-en-1-one has a molecular weight of 166.26 g/mol, XLogP of 3.10, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-butylcyclohept-2-en-1-one is sourced from PubChem (CID 13297854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).