2-[(2S)-hexan-2-yl]oxycarbonylbenzoic acid

C14H18O4 — CID 40535439

IUPAC2-[(2S)-hexan-2-yl]oxycarbonylbenzoic acid
SMILESCCCC[C@H](C)OC(=O)c1ccccc1C(=O)O
InChIInChI=1S/C14H18O4/c1-3-4-7-10(2)18-14(17)12-9-6-5-8-11(12)13(15)16/h5-6,8-10H,3-4,7H2,1-2H3,(H,15,16)/t10-/m0/s1
InChIKeyCFHLWYSOOMXQBY-JTQLQIEISA-N
MW250.29 g/mol
LogP3.12
Rot. Bonds6

About 2-[(2S)-hexan-2-yl]oxycarbonylbenzoic acid

2-[(2S)-hexan-2-yl]oxycarbonylbenzoic acid (PubChem CID 40535439) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is 2-[(2S)-hexan-2-yl]oxycarbonylbenzoic acid.

Molecular Properties

Compound Name2-[(2S)-hexan-2-yl]oxycarbonylbenzoic acid
PubChem CID40535439
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Name2-[(2S)-hexan-2-yl]oxycarbonylbenzoic acid
SMILESCCCC[C@H](C)OC(=O)c1ccccc1C(=O)O
InChIInChI=1S/C14H18O4/c1-3-4-7-10(2)18-14(17)12-9-6-5-8-11(12)13(15)16/h5-6,8-10H,3-4,7H2,1-2H3,(H,15,16)/t10-/m0/s1
InChIKeyCFHLWYSOOMXQBY-JTQLQIEISA-N
XLogP3.12
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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1-O-decyl 2-O-pentan-2-yl benzene-1,2-dicarboxylate
CID 6423896
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2-(8-methylnonan-3-yloxycarbonyl)benzoic acid
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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-hexan-2-yl]oxycarbonylbenzoic acid?
The IUPAC name of 2-[(2S)-hexan-2-yl]oxycarbonylbenzoic acid (CID 40535439) is 2-[(2S)-hexan-2-yl]oxycarbonylbenzoic acid.
What is the SMILES notation for 2-[(2S)-hexan-2-yl]oxycarbonylbenzoic acid?
The canonical SMILES for 2-[(2S)-hexan-2-yl]oxycarbonylbenzoic acid is CCCC[C@H](C)OC(=O)c1ccccc1C(=O)O.
What is the InChIKey of 2-[(2S)-hexan-2-yl]oxycarbonylbenzoic acid?
The InChIKey is CFHLWYSOOMXQBY-JTQLQIEISA-N. The full InChI is InChI=1S/C14H18O4/c1-3-4-7-10(2)18-14(17)12-9-6-5-8-11(12)13(15)16/h5-6,8-10H,3-4,7H2,1-2H3,(H,15,16)/t10-/m0/s1.
What are the key properties of 2-[(2S)-hexan-2-yl]oxycarbonylbenzoic acid?
2-[(2S)-hexan-2-yl]oxycarbonylbenzoic acid has a molecular weight of 250.29 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-hexan-2-yl]oxycarbonylbenzoic acid is sourced from PubChem (CID 40535439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).