2-(2,3-dimethylhexan-3-yloxycarbonyl)benzoic acid

C16H22O4 — CID 174458904

IUPAC2-(2,3-dimethylhexan-3-yloxycarbonyl)benzoic acid
SMILESCCCC(C)(OC(=O)c1ccccc1C(=O)O)C(C)C
InChIInChI=1S/C16H22O4/c1-5-10-16(4,11(2)3)20-15(19)13-9-7-6-8-12(13)14(17)18/h6-9,11H,5,10H2,1-4H3,(H,17,18)
InChIKeyMXUOIFDJZJMHNB-UHFFFAOYSA-N
MW278.35 g/mol
LogP3.76
Rot. Bonds6

About 2-(2,3-dimethylhexan-3-yloxycarbonyl)benzoic acid

2-(2,3-dimethylhexan-3-yloxycarbonyl)benzoic acid (PubChem CID 174458904) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is 2-(2,3-dimethylhexan-3-yloxycarbonyl)benzoic acid.

Molecular Properties

Compound Name2-(2,3-dimethylhexan-3-yloxycarbonyl)benzoic acid
PubChem CID174458904
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Name2-(2,3-dimethylhexan-3-yloxycarbonyl)benzoic acid
SMILESCCCC(C)(OC(=O)c1ccccc1C(=O)O)C(C)C
InChIInChI=1S/C16H22O4/c1-5-10-16(4,11(2)3)20-15(19)13-9-7-6-8-12(13)14(17)18/h6-9,11H,5,10H2,1-4H3,(H,17,18)
InChIKeyMXUOIFDJZJMHNB-UHFFFAOYSA-N
XLogP3.76
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(9-hexyloctadecan-9-yloxycarbonyl)benzoic acid
CID 141231360
2-(5-butylhexadecan-5-yloxycarbonyl)benzoic acid
CID 54297089
2-(9-methylnonadecan-9-yloxycarbonyl)benzoic acid
CID 153324580
2-(3,4,4-triethyloctan-3-yloxycarbonyl)benzoic acid
CID 141029349
bis(5-butyldecan-5-yl) benzene-1,2-dicarboxylate
CID 70543205
2-butoxycarbonylbenzoic acid;hydrate
CID 141267368
2-[(2S)-hexan-2-yl]oxycarbonylbenzoic acid
CID 40535439
2-[2-(2-butylphenyl)propan-2-yloxycarbonyl]benzoic acid
CID 154356582
bis(2-O-(3-methylbutyl) 1-O-pentyl benzene-1,2-dicarboxylate);phthalic acid
CID 175367471
1-methoxypropane;phthalic acid
CID 174535712
2-(4-methylpentoxycarbonyl)benzoic acid
CID 22610620
2-(2-methylpentadecan-7-yloxycarbonyl)benzoic acid
CID 141208728

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dimethylhexan-3-yloxycarbonyl)benzoic acid?
The IUPAC name of 2-(2,3-dimethylhexan-3-yloxycarbonyl)benzoic acid (CID 174458904) is 2-(2,3-dimethylhexan-3-yloxycarbonyl)benzoic acid.
What is the SMILES notation for 2-(2,3-dimethylhexan-3-yloxycarbonyl)benzoic acid?
The canonical SMILES for 2-(2,3-dimethylhexan-3-yloxycarbonyl)benzoic acid is CCCC(C)(OC(=O)c1ccccc1C(=O)O)C(C)C.
What is the InChIKey of 2-(2,3-dimethylhexan-3-yloxycarbonyl)benzoic acid?
The InChIKey is MXUOIFDJZJMHNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O4/c1-5-10-16(4,11(2)3)20-15(19)13-9-7-6-8-12(13)14(17)18/h6-9,11H,5,10H2,1-4H3,(H,17,18).
What are the key properties of 2-(2,3-dimethylhexan-3-yloxycarbonyl)benzoic acid?
2-(2,3-dimethylhexan-3-yloxycarbonyl)benzoic acid has a molecular weight of 278.35 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dimethylhexan-3-yloxycarbonyl)benzoic acid is sourced from PubChem (CID 174458904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).