[2-chloro-3-(2-methylpropyl)phenyl] propanoate

C13H17ClO2 — CID 67822208

IUPAC[2-chloro-3-(2-methylpropyl)phenyl] propanoate
SMILESCCC(=O)Oc1cccc(CC(C)C)c1Cl
InChIInChI=1S/C13H17ClO2/c1-4-12(15)16-11-7-5-6-10(13(11)14)8-9(2)3/h5-7,9H,4,8H2,1-3H3
InChIKeyLRIXBUOVFXNYNC-UHFFFAOYSA-N
MW240.73 g/mol
LogP3.85
Rot. Bonds4

About [2-chloro-3-(2-methylpropyl)phenyl] propanoate

[2-chloro-3-(2-methylpropyl)phenyl] propanoate (PubChem CID 67822208) has the molecular formula C13H17ClO2 and a molecular weight of 240.73 g/mol. Its IUPAC name is [2-chloro-3-(2-methylpropyl)phenyl] propanoate.

Molecular Properties

Compound Name[2-chloro-3-(2-methylpropyl)phenyl] propanoate
PubChem CID67822208
Molecular FormulaC13H17ClO2
Molecular Weight240.73 g/mol
Exact Mass240.09
IUPAC Name[2-chloro-3-(2-methylpropyl)phenyl] propanoate
SMILESCCC(=O)Oc1cccc(CC(C)C)c1Cl
InChIInChI=1S/C13H17ClO2/c1-4-12(15)16-11-7-5-6-10(13(11)14)8-9(2)3/h5-7,9H,4,8H2,1-3H3
InChIKeyLRIXBUOVFXNYNC-UHFFFAOYSA-N
XLogP3.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.73
LogP ≤ 53.85
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

[2-(hydroxymethyl)phenyl] propanoate
CID 57284127
bis[2-methyl-3-(2-methylpropyl)phenyl] carbonate
CID 139767424
[2-(2-methylpropyl)phenyl] 2-fluoroacetate
CID 150064883
[3-(2-methylpropyl)-2-pentanoyloxyphenyl] pentanoate
CID 90031644
[2-hexanoyloxy-3-(2-methylpropyl)phenyl] hexanoate
CID 90024541
(2S)-2,6-diaminohexanoic acid;[2-(2-methylpropyl)phenyl] propanoate
CID 70561676
(2-cyano-3-ethylphenyl) propanoate
CID 175508930
[3-methyl-4-(2-methylpropyl)phenyl] propanoate
CID 151861053
[2-[(2-methylpropan-2-yl)oxy]phenyl] propanoate
CID 175303844
(2-chloro-6-methoxyphenyl) propanoate
CID 67392608
(3-octyl-2-propanoyloxyphenyl) propanoate
CID 90024469
[2-[2-(1-iodo-2-methylpropoxy)-2-oxoethyl]phenyl] propanoate
CID 172567257

Frequently Asked Questions

What is the IUPAC name of [2-chloro-3-(2-methylpropyl)phenyl] propanoate?
The IUPAC name of [2-chloro-3-(2-methylpropyl)phenyl] propanoate (CID 67822208) is [2-chloro-3-(2-methylpropyl)phenyl] propanoate.
What is the SMILES notation for [2-chloro-3-(2-methylpropyl)phenyl] propanoate?
The canonical SMILES for [2-chloro-3-(2-methylpropyl)phenyl] propanoate is CCC(=O)Oc1cccc(CC(C)C)c1Cl.
What is the InChIKey of [2-chloro-3-(2-methylpropyl)phenyl] propanoate?
The InChIKey is LRIXBUOVFXNYNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO2/c1-4-12(15)16-11-7-5-6-10(13(11)14)8-9(2)3/h5-7,9H,4,8H2,1-3H3.
What are the key properties of [2-chloro-3-(2-methylpropyl)phenyl] propanoate?
[2-chloro-3-(2-methylpropyl)phenyl] propanoate has a molecular weight of 240.73 g/mol, XLogP of 3.85, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-3-(2-methylpropyl)phenyl] propanoate is sourced from PubChem (CID 67822208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).