pentan-2-yl 2-chloro-4-hydroxybenzoate

C12H15ClO3 — CID 70617362

IUPACpentan-2-yl 2-chloro-4-hydroxybenzoate
SMILESCCCC(C)OC(=O)c1ccc(O)cc1Cl
InChIInChI=1S/C12H15ClO3/c1-3-4-8(2)16-12(15)10-6-5-9(14)7-11(10)13/h5-8,14H,3-4H2,1-2H3
InChIKeyDNSMUELBVLIVAG-UHFFFAOYSA-N
MW242.70 g/mol
LogP3.39
Rot. Bonds4

About pentan-2-yl 2-chloro-4-hydroxybenzoate

pentan-2-yl 2-chloro-4-hydroxybenzoate (PubChem CID 70617362) has the molecular formula C12H15ClO3 and a molecular weight of 242.70 g/mol. Its IUPAC name is pentan-2-yl 2-chloro-4-hydroxybenzoate.

Molecular Properties

Compound Namepentan-2-yl 2-chloro-4-hydroxybenzoate
PubChem CID70617362
Molecular FormulaC12H15ClO3
Molecular Weight242.70 g/mol
Exact Mass242.07
IUPAC Namepentan-2-yl 2-chloro-4-hydroxybenzoate
SMILESCCCC(C)OC(=O)c1ccc(O)cc1Cl
InChIInChI=1S/C12H15ClO3/c1-3-4-8(2)16-12(15)10-6-5-9(14)7-11(10)13/h5-8,14H,3-4H2,1-2H3
InChIKeyDNSMUELBVLIVAG-UHFFFAOYSA-N
XLogP3.39
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.70
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze pentan-2-yl 2-chloro-4-hydroxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methylpropyl 2-chloro-4-hydroxybenzoate
CID 154400611
1-(2-chloro-4-hydroxyphenyl)-2-methylbutan-1-one
CID 139652422
[(2R)-4-(diethylamino)butan-2-yl] 2,4-dihydroxybenzoate
CID 2055324
octan-2-yl 2-amino-5-hydroxybenzoate
CID 63540765
1-O-methyl 2-O-pentan-2-yl benzene-1,2-dicarboxylate
CID 6424485
1-(2-chloro-4-hydroxyphenyl)-2-methylpropan-1-one
CID 59682183
1-O-(4-chloro-3-methylphenyl) 2-O-pentan-2-yl benzene-1,2-dicarboxylate
CID 6423782
[(2S,6R)-6-acetyloxyundecan-2-yl] 2,4-dihydroxybenzoate
CID 102008990
pentan-2-yl 4-propan-2-ylbenzoate
CID 121443905
2-O-pentan-2-yl 1-O-propyl benzene-1,2-dicarboxylate
CID 6424024
[(2S)-pentan-2-yl] benzoate
CID 101019298
3-chloro-4-(1-hydroxybutyl)phenol
CID 154088459

Frequently Asked Questions

What is the IUPAC name of pentan-2-yl 2-chloro-4-hydroxybenzoate?
The IUPAC name of pentan-2-yl 2-chloro-4-hydroxybenzoate (CID 70617362) is pentan-2-yl 2-chloro-4-hydroxybenzoate.
What is the SMILES notation for pentan-2-yl 2-chloro-4-hydroxybenzoate?
The canonical SMILES for pentan-2-yl 2-chloro-4-hydroxybenzoate is CCCC(C)OC(=O)c1ccc(O)cc1Cl.
What is the InChIKey of pentan-2-yl 2-chloro-4-hydroxybenzoate?
The InChIKey is DNSMUELBVLIVAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClO3/c1-3-4-8(2)16-12(15)10-6-5-9(14)7-11(10)13/h5-8,14H,3-4H2,1-2H3.
What are the key properties of pentan-2-yl 2-chloro-4-hydroxybenzoate?
pentan-2-yl 2-chloro-4-hydroxybenzoate has a molecular weight of 242.70 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentan-2-yl 2-chloro-4-hydroxybenzoate is sourced from PubChem (CID 70617362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).