3-chloro-1-phenylnonan-1-one

C15H21ClO — CID 22934266

IUPAC3-chloro-1-phenylnonan-1-one
SMILESCCCCCCC(Cl)CC(=O)c1ccccc1
InChIInChI=1S/C15H21ClO/c1-2-3-4-8-11-14(16)12-15(17)13-9-6-5-7-10-13/h5-7,9-10,14H,2-4,8,11-12H2,1H3
InChIKeyLMWXQERPNAGOAA-UHFFFAOYSA-N
MW252.78 g/mol
LogP4.84
Rot. Bonds8

About 3-chloro-1-phenylnonan-1-one

3-chloro-1-phenylnonan-1-one (PubChem CID 22934266) has the molecular formula C15H21ClO and a molecular weight of 252.78 g/mol. Its IUPAC name is 3-chloro-1-phenylnonan-1-one.

Molecular Properties

Compound Name3-chloro-1-phenylnonan-1-one
PubChem CID22934266
Molecular FormulaC15H21ClO
Molecular Weight252.78 g/mol
Exact Mass252.13
IUPAC Name3-chloro-1-phenylnonan-1-one
SMILESCCCCCCC(Cl)CC(=O)c1ccccc1
InChIInChI=1S/C15H21ClO/c1-2-3-4-8-11-14(16)12-15(17)13-9-6-5-7-10-13/h5-7,9-10,14H,2-4,8,11-12H2,1H3
InChIKeyLMWXQERPNAGOAA-UHFFFAOYSA-N
XLogP4.84
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.78
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 11775823
3-amino-1-phenyloctadecan-1-one
CID 54040118
3-hydroxy-1-phenyloctan-1-one
CID 11127809
(3S)-3-benzyl-1-phenylnonan-1-one
CID 101258041
1-phenylheptadecan-1-one
CID 577626
4-bromo-1-phenyldecan-1-one
CID 69172735
2-aminodecyl benzoate
CID 141308993
N-(1-chlorohexadecyl)-N-methylbenzamide
CID 174612781
(2R)-2-(phenacylamino)hexadecanoic acid
CID 153409524
2-hydroxy-1-phenyltetradecan-1-one
CID 54171009
2-phenacylhexanenitrile
CID 162717827
(3S)-1-phenyl-3-[(1S)-1-trimethylstannylhexoxy]butan-1-one
CID 10251041

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-phenylnonan-1-one?
The IUPAC name of 3-chloro-1-phenylnonan-1-one (CID 22934266) is 3-chloro-1-phenylnonan-1-one.
What is the SMILES notation for 3-chloro-1-phenylnonan-1-one?
The canonical SMILES for 3-chloro-1-phenylnonan-1-one is CCCCCCC(Cl)CC(=O)c1ccccc1.
What is the InChIKey of 3-chloro-1-phenylnonan-1-one?
The InChIKey is LMWXQERPNAGOAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClO/c1-2-3-4-8-11-14(16)12-15(17)13-9-6-5-7-10-13/h5-7,9-10,14H,2-4,8,11-12H2,1H3.
What are the key properties of 3-chloro-1-phenylnonan-1-one?
3-chloro-1-phenylnonan-1-one has a molecular weight of 252.78 g/mol, XLogP of 4.84, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-phenylnonan-1-one is sourced from PubChem (CID 22934266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).