[(1R)-2-chloro-1-phenylethyl] pentanoate

C13H17ClO2 — CID 71352661

IUPAC[(1R)-2-chloro-1-phenylethyl] pentanoate
SMILESCCCCC(=O)O[C@@H](CCl)c1ccccc1
InChIInChI=1S/C13H17ClO2/c1-2-3-9-13(15)16-12(10-14)11-7-5-4-6-8-11/h4-8,12H,2-3,9-10H2,1H3/t12-/m0/s1
InChIKeyCODFXAWIYAUISA-LBPRGKRZSA-N
MW240.73 g/mol
LogP3.70
Rot. Bonds6

About [(1R)-2-chloro-1-phenylethyl] pentanoate

[(1R)-2-chloro-1-phenylethyl] pentanoate (PubChem CID 71352661) has the molecular formula C13H17ClO2 and a molecular weight of 240.73 g/mol. Its IUPAC name is [(1R)-2-chloro-1-phenylethyl] pentanoate.

Molecular Properties

Compound Name[(1R)-2-chloro-1-phenylethyl] pentanoate
PubChem CID71352661
Molecular FormulaC13H17ClO2
Molecular Weight240.73 g/mol
Exact Mass240.09
IUPAC Name[(1R)-2-chloro-1-phenylethyl] pentanoate
SMILESCCCCC(=O)O[C@@H](CCl)c1ccccc1
InChIInChI=1S/C13H17ClO2/c1-2-3-9-13(15)16-12(10-14)11-7-5-4-6-8-11/h4-8,12H,2-3,9-10H2,1H3/t12-/m0/s1
InChIKeyCODFXAWIYAUISA-LBPRGKRZSA-N
XLogP3.70
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.73
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3-chloro-1-phenylpropyl) butanoate
CID 11230207
(2-chloro-1-phenylethyl) 3-carboxyoxypropanoate
CID 175235803
[(1R)-3-ethoxy-3-oxo-1-phenylpropyl] hexanoate
CID 139755123
benzhydryl hexacosanoate
CID 23119643
[(1R)-2-chloro-1-phenylethyl] N-methylcarbamate
CID 11975171
2-phenylbutyl pentanoate
CID 101292556
1-phenylpropyl 2-hydroxyacetate
CID 174847309
6-(3-butoxy-3-ethoxy-1-phenylpropoxy)-6-oxohexanoic acid
CID 118321626
3-[3-oxo-3-(1-phenyltridecoxy)propyl]sulfanylpropanoic acid
CID 56608272
3-phenylbutyl pentanoate
CID 101292557
2-phenylpentyl pentanoate
CID 101292559
[(1S)-1-phenylpentyl] acetate
CID 12651064

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-chloro-1-phenylethyl] pentanoate?
The IUPAC name of [(1R)-2-chloro-1-phenylethyl] pentanoate (CID 71352661) is [(1R)-2-chloro-1-phenylethyl] pentanoate.
What is the SMILES notation for [(1R)-2-chloro-1-phenylethyl] pentanoate?
The canonical SMILES for [(1R)-2-chloro-1-phenylethyl] pentanoate is CCCCC(=O)O[C@@H](CCl)c1ccccc1.
What is the InChIKey of [(1R)-2-chloro-1-phenylethyl] pentanoate?
The InChIKey is CODFXAWIYAUISA-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H17ClO2/c1-2-3-9-13(15)16-12(10-14)11-7-5-4-6-8-11/h4-8,12H,2-3,9-10H2,1H3/t12-/m0/s1.
What are the key properties of [(1R)-2-chloro-1-phenylethyl] pentanoate?
[(1R)-2-chloro-1-phenylethyl] pentanoate has a molecular weight of 240.73 g/mol, XLogP of 3.70, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-chloro-1-phenylethyl] pentanoate is sourced from PubChem (CID 71352661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).