4-chloro-1-cyclopentylbutan-2-one

C9H15ClO — CID 57105586

IUPAC4-chloro-1-cyclopentylbutan-2-one
SMILESO=C(CCCl)CC1CCCC1
InChIInChI=1S/C9H15ClO/c10-6-5-9(11)7-8-3-1-2-4-8/h8H,1-7H2
InChIKeyLNDOFWNJFGEGID-UHFFFAOYSA-N
MW174.67 g/mol
LogP2.76
Rot. Bonds4

About 4-chloro-1-cyclopentylbutan-2-one

4-chloro-1-cyclopentylbutan-2-one (PubChem CID 57105586) has the molecular formula C9H15ClO and a molecular weight of 174.67 g/mol. Its IUPAC name is 4-chloro-1-cyclopentylbutan-2-one.

Molecular Properties

Compound Name4-chloro-1-cyclopentylbutan-2-one
PubChem CID57105586
Molecular FormulaC9H15ClO
Molecular Weight174.67 g/mol
Exact Mass174.08
IUPAC Name4-chloro-1-cyclopentylbutan-2-one
SMILESO=C(CCCl)CC1CCCC1
InChIInChI=1S/C9H15ClO/c10-6-5-9(11)7-8-3-1-2-4-8/h8H,1-7H2
InChIKeyLNDOFWNJFGEGID-UHFFFAOYSA-N
XLogP2.76
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.67
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-cycloheptylhex-5-yn-2-one
CID 114972742
1-cyclopentylundecan-2-one
CID 114966416
1-cyclohexyl-5-methylhex-5-en-2-one
CID 58107373
1-cyclopentylheptadecan-2-one
CID 142770613
8-amino-1-cyclopentyloctan-2-one
CID 116551528
1-cyclohexyl-4-(cyclopropylamino)butan-2-one
CID 116559352
1-cyclohexylnonan-2-one
CID 22768059
8-amino-1-cyclohexyloctan-2-one
CID 116551525
4-cyclohexyl-1-(oxan-4-yl)butan-2-one
CID 114969110
chloromethyl 4-cyclohexyl-3-oxobutanoate
CID 142768938
1-cyclobutyl-4-(dimethylamino)butan-2-one
CID 115345748
1-cyclohexyl-4-(2-methoxyethoxy)butan-2-one
CID 102927333

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-cyclopentylbutan-2-one?
The IUPAC name of 4-chloro-1-cyclopentylbutan-2-one (CID 57105586) is 4-chloro-1-cyclopentylbutan-2-one.
What is the SMILES notation for 4-chloro-1-cyclopentylbutan-2-one?
The canonical SMILES for 4-chloro-1-cyclopentylbutan-2-one is O=C(CCCl)CC1CCCC1.
What is the InChIKey of 4-chloro-1-cyclopentylbutan-2-one?
The InChIKey is LNDOFWNJFGEGID-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15ClO/c10-6-5-9(11)7-8-3-1-2-4-8/h8H,1-7H2.
What are the key properties of 4-chloro-1-cyclopentylbutan-2-one?
4-chloro-1-cyclopentylbutan-2-one has a molecular weight of 174.67 g/mol, XLogP of 2.76, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-cyclopentylbutan-2-one is sourced from PubChem (CID 57105586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).