(3S)-3-phenylpentanoyl chloride

C11H13ClO — CID 42074098

IUPAC(3S)-3-phenylpentanoyl chloride
SMILESCC[C@@H](CC(=O)Cl)c1ccccc1
InChIInChI=1S/C11H13ClO/c1-2-9(8-11(12)13)10-6-4-3-5-7-10/h3-7,9H,2,8H2,1H3/t9-/m0/s1
InChIKeySZJINQFRQKBHDJ-VIFPVBQESA-N
MW196.68 g/mol
LogP3.34
Rot. Bonds4

About (3S)-3-phenylpentanoyl chloride

(3S)-3-phenylpentanoyl chloride (PubChem CID 42074098) has the molecular formula C11H13ClO and a molecular weight of 196.68 g/mol. Its IUPAC name is (3S)-3-phenylpentanoyl chloride.

Molecular Properties

Compound Name(3S)-3-phenylpentanoyl chloride
PubChem CID42074098
Molecular FormulaC11H13ClO
Molecular Weight196.68 g/mol
Exact Mass196.07
IUPAC Name(3S)-3-phenylpentanoyl chloride
SMILESCC[C@@H](CC(=O)Cl)c1ccccc1
InChIInChI=1S/C11H13ClO/c1-2-9(8-11(12)13)10-6-4-3-5-7-10/h3-7,9H,2,8H2,1H3/t9-/m0/s1
InChIKeySZJINQFRQKBHDJ-VIFPVBQESA-N
XLogP3.34
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.68
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-phenylpentanedioyl dichloride
CID 19103905
ethane;3-phenylpentanoic acid
CID 142147200
(3R)-1,3-diphenylpentan-1-one
CID 11042799
2,2-dimethyl-5-phenylheptan-3-one
CID 15091945
azane;pentan-3-ylbenzene
CID 19774895
pentan-3-ylbenzene;selenic acid
CID 175520254
(2S)-2-(3-phenylpentanoylamino)propanoic acid
CID 119238309
(2R)-2-phenyl-2-(3-phenylpentanoylamino)acetic acid
CID 119368014
3-(4-chlorophenyl)-1-phenylpentan-1-one
CID 11391641
(2R,4R)-2-methyl-4-phenylhexanoic acid
CID 134848322
2-[ethyl(3-phenylpentanoyl)amino]acetic acid
CID 119206232
3-phenyl-1-(2,4,6-trihydroxyphenyl)pentan-1-one
CID 176881925

Frequently Asked Questions

What is the IUPAC name of (3S)-3-phenylpentanoyl chloride?
The IUPAC name of (3S)-3-phenylpentanoyl chloride (CID 42074098) is (3S)-3-phenylpentanoyl chloride.
What is the SMILES notation for (3S)-3-phenylpentanoyl chloride?
The canonical SMILES for (3S)-3-phenylpentanoyl chloride is CC[C@@H](CC(=O)Cl)c1ccccc1.
What is the InChIKey of (3S)-3-phenylpentanoyl chloride?
The InChIKey is SZJINQFRQKBHDJ-VIFPVBQESA-N. The full InChI is InChI=1S/C11H13ClO/c1-2-9(8-11(12)13)10-6-4-3-5-7-10/h3-7,9H,2,8H2,1H3/t9-/m0/s1.
What are the key properties of (3S)-3-phenylpentanoyl chloride?
(3S)-3-phenylpentanoyl chloride has a molecular weight of 196.68 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-phenylpentanoyl chloride is sourced from PubChem (CID 42074098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).