methyl 2-chloro-4-octylbenzoate

C16H23ClO2 — CID 135308122

IUPACmethyl 2-chloro-4-octylbenzoate
SMILESCCCCCCCCc1ccc(C(=O)OC)c(Cl)c1
InChIInChI=1S/C16H23ClO2/c1-3-4-5-6-7-8-9-13-10-11-14(15(17)12-13)16(18)19-2/h10-12H,3-9H2,1-2H3
InChIKeyCLKIGSVNALEQIX-UHFFFAOYSA-N
MW282.81 g/mol
LogP5.03
Rot. Bonds8

About methyl 2-chloro-4-octylbenzoate

methyl 2-chloro-4-octylbenzoate (PubChem CID 135308122) has the molecular formula C16H23ClO2 and a molecular weight of 282.81 g/mol. Its IUPAC name is methyl 2-chloro-4-octylbenzoate.

Molecular Properties

Compound Namemethyl 2-chloro-4-octylbenzoate
PubChem CID135308122
Molecular FormulaC16H23ClO2
Molecular Weight282.81 g/mol
Exact Mass282.14
IUPAC Namemethyl 2-chloro-4-octylbenzoate
SMILESCCCCCCCCc1ccc(C(=O)OC)c(Cl)c1
InChIInChI=1S/C16H23ClO2/c1-3-4-5-6-7-8-9-13-10-11-14(15(17)12-13)16(18)19-2/h10-12H,3-9H2,1-2H3
InChIKeyCLKIGSVNALEQIX-UHFFFAOYSA-N
XLogP5.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500282.81
LogP ≤ 55.03
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-pentylbenzoate
CID 154455158
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
2-O-methyl 1-O-octyl 4-octylbenzene-1,2-dicarboxylate
CID 174405948
methyl 4-(bromomethyl)-2-chlorobenzoate
CID 22072833
1-(4-butyl-2-chlorophenyl)ethanone
CID 106659109
(4-decylphenyl) 2-chloro-4-(4-heptylbenzoyl)oxybenzoate;(4-pentylphenyl) 2-chloro-4-(4-pentylbenzoyl)oxybenzoate
CID 158297461
methyl 2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-4-octylbenzoate
CID 135375289
ethyl 4-(3-bromopropyl)-2-chlorobenzoate
CID 134645155
[4-(4-butylphenoxy)carbonyl-3-chlorophenyl] 6-hexylnaphthalene-2-carboxylate
CID 171976385

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-4-octylbenzoate?
The IUPAC name of methyl 2-chloro-4-octylbenzoate (CID 135308122) is methyl 2-chloro-4-octylbenzoate.
What is the SMILES notation for methyl 2-chloro-4-octylbenzoate?
The canonical SMILES for methyl 2-chloro-4-octylbenzoate is CCCCCCCCc1ccc(C(=O)OC)c(Cl)c1.
What is the InChIKey of methyl 2-chloro-4-octylbenzoate?
The InChIKey is CLKIGSVNALEQIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClO2/c1-3-4-5-6-7-8-9-13-10-11-14(15(17)12-13)16(18)19-2/h10-12H,3-9H2,1-2H3.
What are the key properties of methyl 2-chloro-4-octylbenzoate?
methyl 2-chloro-4-octylbenzoate has a molecular weight of 282.81 g/mol, XLogP of 5.03, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-4-octylbenzoate is sourced from PubChem (CID 135308122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).