(4-chlorophenyl) pentanoate

C11H13ClO2 — CID 532709

IUPAC(4-chlorophenyl) pentanoate
SMILESCCCCC(=O)Oc1ccc(Cl)cc1
InChIInChI=1S/C11H13ClO2/c1-2-3-4-11(13)14-10-7-5-9(12)6-8-10/h5-8H,2-4H2,1H3
InChIKeyBEZFOOVQBIWCMU-UHFFFAOYSA-N
MW212.68 g/mol
LogP3.44
Rot. Bonds4

About (4-chlorophenyl) pentanoate

(4-chlorophenyl) pentanoate (PubChem CID 532709) has the molecular formula C11H13ClO2 and a molecular weight of 212.68 g/mol. Its IUPAC name is (4-chlorophenyl) pentanoate.

Molecular Properties

Compound Name(4-chlorophenyl) pentanoate
PubChem CID532709
Molecular FormulaC11H13ClO2
Molecular Weight212.68 g/mol
Exact Mass212.06
IUPAC Name(4-chlorophenyl) pentanoate
SMILESCCCCC(=O)Oc1ccc(Cl)cc1
InChIInChI=1S/C11H13ClO2/c1-2-3-4-11(13)14-10-7-5-9(12)6-8-10/h5-8H,2-4H2,1H3
InChIKeyBEZFOOVQBIWCMU-UHFFFAOYSA-N
XLogP3.44
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.68
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-O-(4-chlorophenyl) 1-O-pentyl hexanedioate
CID 91713543
7-O-(4-chlorophenyl) 1-O-heptyl heptanedioate
CID 91712617
10-O-(4-chlorophenyl) 1-O-pentyl decanedioate
CID 91729238
5-O-(4-chlorophenyl) 1-O-ethyl pentanedioate
CID 91718068
(4-propylphenyl) 4-(4-chlorophenoxy)butanoate
CID 19184295
4-pentanoyloxybenzoic acid
CID 22756882
[4-(2-hydroperoxypropan-2-yl)phenyl] pentanoate
CID 154622048
[4-(4-octanoyloxyphenyl)phenyl] octanoate
CID 100963923
[4-(4-heptanoyloxyphenyl)phenyl] heptanoate
CID 100963922
(4-tributylstannylphenyl) heptadecanoate
CID 171771863
(4-acetylphenyl) hexanoate
CID 12627444
(4-aminophenyl) hexadecanoate
CID 12781238

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl) pentanoate?
The IUPAC name of (4-chlorophenyl) pentanoate (CID 532709) is (4-chlorophenyl) pentanoate.
What is the SMILES notation for (4-chlorophenyl) pentanoate?
The canonical SMILES for (4-chlorophenyl) pentanoate is CCCCC(=O)Oc1ccc(Cl)cc1.
What is the InChIKey of (4-chlorophenyl) pentanoate?
The InChIKey is BEZFOOVQBIWCMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClO2/c1-2-3-4-11(13)14-10-7-5-9(12)6-8-10/h5-8H,2-4H2,1H3.
What are the key properties of (4-chlorophenyl) pentanoate?
(4-chlorophenyl) pentanoate has a molecular weight of 212.68 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl) pentanoate is sourced from PubChem (CID 532709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).