(4-methoxy-2-methylbutyl) 4-chlorobenzoate

C13H17ClO3 — CID 91716202

IUPAC(4-methoxy-2-methylbutyl) 4-chlorobenzoate
SMILESCOCCC(C)COC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C13H17ClO3/c1-10(7-8-16-2)9-17-13(15)11-3-5-12(14)6-4-11/h3-6,10H,7-9H2,1-2H3
InChIKeyCPQYPQHGPXSFPG-UHFFFAOYSA-N
MW256.73 g/mol
LogP3.17
Rot. Bonds6

About (4-methoxy-2-methylbutyl) 4-chlorobenzoate

(4-methoxy-2-methylbutyl) 4-chlorobenzoate (PubChem CID 91716202) has the molecular formula C13H17ClO3 and a molecular weight of 256.73 g/mol. Its IUPAC name is (4-methoxy-2-methylbutyl) 4-chlorobenzoate.

Molecular Properties

Compound Name(4-methoxy-2-methylbutyl) 4-chlorobenzoate
PubChem CID91716202
Molecular FormulaC13H17ClO3
Molecular Weight256.73 g/mol
Exact Mass256.09
IUPAC Name(4-methoxy-2-methylbutyl) 4-chlorobenzoate
SMILESCOCCC(C)COC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C13H17ClO3/c1-10(7-8-16-2)9-17-13(15)11-3-5-12(14)6-4-11/h3-6,10H,7-9H2,1-2H3
InChIKeyCPQYPQHGPXSFPG-UHFFFAOYSA-N
XLogP3.17
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.73
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-N-(2-chloro-3-methoxypropyl)benzamide
CID 114298950
1-O-heptyl 4-O-(5-methoxy-3-methylpentyl) benzene-1,4-dicarboxylate
CID 91738313
4-(2-methylpentoxycarbonyl)benzoic acid
CID 174193662
2,6-dimethylheptyl 4-hydroxybenzoate
CID 15176802
(3-acetamido-2-hydroxypropyl) 4-chlorobenzoate
CID 139815315
bis(7-chloro-3,7-dimethyloctyl) benzene-1,4-dicarboxylate
CID 71202814
2-sulfanylethyl 4-chlorobenzoate
CID 20559900
2-methylpentyl 4-butylbenzoate
CID 91723771
2-methylbutyl 4-iodobenzoate
CID 71343005
1-(4-chloro-3-fluorophenyl)-4-methoxy-2-methylbutan-1-one
CID 107996724
4-chloro-N-[2-[[(2S)-1-methoxypropan-2-yl]amino]-2-oxoethyl]benzamide
CID 40897930
(4-methoxy-2-methylbutyl) 3-phenylpropanoate
CID 91702047

Frequently Asked Questions

What is the IUPAC name of (4-methoxy-2-methylbutyl) 4-chlorobenzoate?
The IUPAC name of (4-methoxy-2-methylbutyl) 4-chlorobenzoate (CID 91716202) is (4-methoxy-2-methylbutyl) 4-chlorobenzoate.
What is the SMILES notation for (4-methoxy-2-methylbutyl) 4-chlorobenzoate?
The canonical SMILES for (4-methoxy-2-methylbutyl) 4-chlorobenzoate is COCCC(C)COC(=O)c1ccc(Cl)cc1.
What is the InChIKey of (4-methoxy-2-methylbutyl) 4-chlorobenzoate?
The InChIKey is CPQYPQHGPXSFPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO3/c1-10(7-8-16-2)9-17-13(15)11-3-5-12(14)6-4-11/h3-6,10H,7-9H2,1-2H3.
What are the key properties of (4-methoxy-2-methylbutyl) 4-chlorobenzoate?
(4-methoxy-2-methylbutyl) 4-chlorobenzoate has a molecular weight of 256.73 g/mol, XLogP of 3.17, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxy-2-methylbutyl) 4-chlorobenzoate is sourced from PubChem (CID 91716202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).