3-chloro-1-phenylheptan-1-one

C13H17ClO — CID 11775823

IUPAC3-chloro-1-phenylheptan-1-one
SMILESCCCCC(Cl)CC(=O)c1ccccc1
InChIInChI=1S/C13H17ClO/c1-2-3-9-12(14)10-13(15)11-7-5-4-6-8-11/h4-8,12H,2-3,9-10H2,1H3
InChIKeyKMQOFMKYDMVTRI-UHFFFAOYSA-N
MW224.73 g/mol
LogP4.06
Rot. Bonds6

About 3-chloro-1-phenylheptan-1-one

3-chloro-1-phenylheptan-1-one (PubChem CID 11775823) has the molecular formula C13H17ClO and a molecular weight of 224.73 g/mol. Its IUPAC name is 3-chloro-1-phenylheptan-1-one.

Molecular Properties

Compound Name3-chloro-1-phenylheptan-1-one
PubChem CID11775823
Molecular FormulaC13H17ClO
Molecular Weight224.73 g/mol
Exact Mass224.10
IUPAC Name3-chloro-1-phenylheptan-1-one
SMILESCCCCC(Cl)CC(=O)c1ccccc1
InChIInChI=1S/C13H17ClO/c1-2-3-9-12(14)10-13(15)11-7-5-4-6-8-11/h4-8,12H,2-3,9-10H2,1H3
InChIKeyKMQOFMKYDMVTRI-UHFFFAOYSA-N
XLogP4.06
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.73
LogP ≤ 54.06
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

3-chloro-1-phenylnonan-1-one
CID 22934266
2-phenacylhexanenitrile
CID 162717827
3-hydroxy-1-phenyloctan-1-one
CID 11127809
3-amino-1-phenyloctadecan-1-one
CID 54040118
4-ethyl-1-phenyloctan-1-one
CID 63399594
N-(1-chloropentyl)benzamide
CID 154358932
3-butyl-6-methoxy-1-phenylheptan-1-one
CID 70400379
(3S)-3-benzyl-1-phenylnonan-1-one
CID 101258041
ethane;1-phenylpentan-1-one
CID 143728184
4-chloro-3-hydroxy-1-phenylpentan-1-one
CID 15327489
3-phenacyl-1,5-diphenylpentane-1,5-dione
CID 10547136
1-phenylheptadecan-1-one
CID 577626

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-phenylheptan-1-one?
The IUPAC name of 3-chloro-1-phenylheptan-1-one (CID 11775823) is 3-chloro-1-phenylheptan-1-one.
What is the SMILES notation for 3-chloro-1-phenylheptan-1-one?
The canonical SMILES for 3-chloro-1-phenylheptan-1-one is CCCCC(Cl)CC(=O)c1ccccc1.
What is the InChIKey of 3-chloro-1-phenylheptan-1-one?
The InChIKey is KMQOFMKYDMVTRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO/c1-2-3-9-12(14)10-13(15)11-7-5-4-6-8-11/h4-8,12H,2-3,9-10H2,1H3.
What are the key properties of 3-chloro-1-phenylheptan-1-one?
3-chloro-1-phenylheptan-1-one has a molecular weight of 224.73 g/mol, XLogP of 4.06, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-phenylheptan-1-one is sourced from PubChem (CID 11775823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).