(3-chloro-1-phenylpropyl) butanoate

C13H17ClO2 — CID 11230207

IUPAC(3-chloro-1-phenylpropyl) butanoate
SMILESCCCC(=O)OC(CCCl)c1ccccc1
InChIInChI=1S/C13H17ClO2/c1-2-6-13(15)16-12(9-10-14)11-7-4-3-5-8-11/h3-5,7-8,12H,2,6,9-10H2,1H3
InChIKeyDQGDSYKIKFBXGH-UHFFFAOYSA-N
MW240.73 g/mol
LogP3.70
Rot. Bonds6

About (3-chloro-1-phenylpropyl) butanoate

(3-chloro-1-phenylpropyl) butanoate (PubChem CID 11230207) has the molecular formula C13H17ClO2 and a molecular weight of 240.73 g/mol. Its IUPAC name is (3-chloro-1-phenylpropyl) butanoate.

Molecular Properties

Compound Name(3-chloro-1-phenylpropyl) butanoate
PubChem CID11230207
Molecular FormulaC13H17ClO2
Molecular Weight240.73 g/mol
Exact Mass240.09
IUPAC Name(3-chloro-1-phenylpropyl) butanoate
SMILESCCCC(=O)OC(CCCl)c1ccccc1
InChIInChI=1S/C13H17ClO2/c1-2-6-13(15)16-12(9-10-14)11-7-4-3-5-8-11/h3-5,7-8,12H,2,6,9-10H2,1H3
InChIKeyDQGDSYKIKFBXGH-UHFFFAOYSA-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

[(1R)-2-chloro-1-phenylethyl] pentanoate
CID 71352661
methane;1-phenylethyl butanoate
CID 175131064
1-phenylethyl butanoate;1-phenylethyl propanoate
CID 174922545
1-phenylpropyl butaneperoxoate
CID 174751754
3-[3-oxo-3-(1-phenyltridecoxy)propyl]sulfanylpropanoic acid
CID 56608272
[(1S)-1-phenylpentyl] acetate
CID 12651064
butanoyloxy(phenyl)methanesulfinic acid
CID 175283341
[(1R)-3-ethoxy-3-oxo-1-phenylpropyl] hexanoate
CID 139755123
bis(1-phenyloctyl) carbonate
CID 67179048
(2-chloro-1-phenylethyl) 3-carboxyoxypropanoate
CID 175235803
1-phenylpropyl 2-hydroxyacetate
CID 174847309
tetrakis(1-phenylpentyl) benzene-1,2,4,5-tetracarboxylate
CID 153322747

Frequently Asked Questions

What is the IUPAC name of (3-chloro-1-phenylpropyl) butanoate?
The IUPAC name of (3-chloro-1-phenylpropyl) butanoate (CID 11230207) is (3-chloro-1-phenylpropyl) butanoate.
What is the SMILES notation for (3-chloro-1-phenylpropyl) butanoate?
The canonical SMILES for (3-chloro-1-phenylpropyl) butanoate is CCCC(=O)OC(CCCl)c1ccccc1.
What is the InChIKey of (3-chloro-1-phenylpropyl) butanoate?
The InChIKey is DQGDSYKIKFBXGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO2/c1-2-6-13(15)16-12(9-10-14)11-7-4-3-5-8-11/h3-5,7-8,12H,2,6,9-10H2,1H3.
What are the key properties of (3-chloro-1-phenylpropyl) butanoate?
(3-chloro-1-phenylpropyl) butanoate 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 (3-chloro-1-phenylpropyl) butanoate is sourced from PubChem (CID 11230207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).