methyl 2-chloro-4-pentylbenzoate

C13H17ClO2 — CID 154455158

IUPACmethyl 2-chloro-4-pentylbenzoate
SMILESCCCCCc1ccc(C(=O)OC)c(Cl)c1
InChIInChI=1S/C13H17ClO2/c1-3-4-5-6-10-7-8-11(12(14)9-10)13(15)16-2/h7-9H,3-6H2,1-2H3
InChIKeyAEGPIHTXFGYQCV-UHFFFAOYSA-N
MW240.73 g/mol
LogP3.86
Rot. Bonds5

About methyl 2-chloro-4-pentylbenzoate

methyl 2-chloro-4-pentylbenzoate (PubChem CID 154455158) has the molecular formula C13H17ClO2 and a molecular weight of 240.73 g/mol. Its IUPAC name is methyl 2-chloro-4-pentylbenzoate.

Molecular Properties

Compound Namemethyl 2-chloro-4-pentylbenzoate
PubChem CID154455158
Molecular FormulaC13H17ClO2
Molecular Weight240.73 g/mol
Exact Mass240.09
IUPAC Namemethyl 2-chloro-4-pentylbenzoate
SMILESCCCCCc1ccc(C(=O)OC)c(Cl)c1
InChIInChI=1S/C13H17ClO2/c1-3-4-5-6-10-7-8-11(12(14)9-10)13(15)16-2/h7-9H,3-6H2,1-2H3
InChIKeyAEGPIHTXFGYQCV-UHFFFAOYSA-N
XLogP3.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.73
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-chloro-4-octylbenzoate
CID 135308122
methyl 2-chloro-4-[3-(dimethylamino)propyl]benzoate
CID 70061712
methyl 5-dodecyl-2-hydroxybenzoate
CID 11834197
methyl 5-hexyl-2-hydroxybenzoate
CID 13329493
methyl 2-methylsulfanyl-4-octylbenzoate
CID 135375193
methyl 4-(bromomethyl)-2-chlorobenzoate
CID 22072833
1-(4-butyl-2-chlorophenyl)ethanone
CID 106659109
2-O-methyl 1-O-octyl 4-octylbenzene-1,2-dicarboxylate
CID 174405948
ethyl 4-(3-bromopropyl)-2-chlorobenzoate
CID 134645155
(4-decylphenyl) 2-chloro-4-(4-heptylbenzoyl)oxybenzoate;(4-pentylphenyl) 2-chloro-4-(4-pentylbenzoyl)oxybenzoate
CID 158297461
(4-pentylphenyl) 2-chloro-4-(4-propylbenzoyl)oxybenzoate
CID 13130753
methyl 2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-4-octylbenzoate
CID 135375289

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-4-pentylbenzoate?
The IUPAC name of methyl 2-chloro-4-pentylbenzoate (CID 154455158) is methyl 2-chloro-4-pentylbenzoate.
What is the SMILES notation for methyl 2-chloro-4-pentylbenzoate?
The canonical SMILES for methyl 2-chloro-4-pentylbenzoate is CCCCCc1ccc(C(=O)OC)c(Cl)c1.
What is the InChIKey of methyl 2-chloro-4-pentylbenzoate?
The InChIKey is AEGPIHTXFGYQCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO2/c1-3-4-5-6-10-7-8-11(12(14)9-10)13(15)16-2/h7-9H,3-6H2,1-2H3.
What are the key properties of methyl 2-chloro-4-pentylbenzoate?
methyl 2-chloro-4-pentylbenzoate has a molecular weight of 240.73 g/mol, XLogP of 3.86, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-4-pentylbenzoate is sourced from PubChem (CID 154455158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).