2-(10-hydroxyundecoxycarbonyl)benzoic acid

C19H28O5 — CID 132604517

IUPAC2-(10-hydroxyundecoxycarbonyl)benzoic acid
SMILESCC(O)CCCCCCCCCOC(=O)c1ccccc1C(=O)O
InChIInChI=1S/C19H28O5/c1-15(20)11-7-5-3-2-4-6-10-14-24-19(23)17-13-9-8-12-16(17)18(21)22/h8-9,12-13,15,20H,2-7,10-11,14H2,1H3,(H,21,22)
InChIKeyKKVRBOVZYWVRRN-UHFFFAOYSA-N
MW336.43 g/mol
LogP4.04
Rot. Bonds12

About 2-(10-hydroxyundecoxycarbonyl)benzoic acid

2-(10-hydroxyundecoxycarbonyl)benzoic acid (PubChem CID 132604517) has the molecular formula C19H28O5 and a molecular weight of 336.43 g/mol. Its IUPAC name is 2-(10-hydroxyundecoxycarbonyl)benzoic acid.

Molecular Properties

Compound Name2-(10-hydroxyundecoxycarbonyl)benzoic acid
PubChem CID132604517
Molecular FormulaC19H28O5
Molecular Weight336.43 g/mol
Exact Mass336.19
IUPAC Name2-(10-hydroxyundecoxycarbonyl)benzoic acid
SMILESCC(O)CCCCCCCCCOC(=O)c1ccccc1C(=O)O
InChIInChI=1S/C19H28O5/c1-15(20)11-7-5-3-2-4-6-10-14-24-19(23)17-13-9-8-12-16(17)18(21)22/h8-9,12-13,15,20H,2-7,10-11,14H2,1H3,(H,21,22)
InChIKeyKKVRBOVZYWVRRN-UHFFFAOYSA-N
XLogP4.04
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(4-methylpentoxycarbonyl)benzoic acid
CID 22610620
bis(98-methylnonanonacontyl) benzene-1,2-dicarboxylate
CID 87582689
bis(2-O-(3-methylbutyl) 1-O-pentyl benzene-1,2-dicarboxylate);phthalic acid
CID 175367471
bis(7-methyloctyl) benzene-1,2-dicarboxylate;toluene
CID 174765738
2-(6-oxoheptoxycarbonyl)benzoic acid
CID 169444325
ethene;2-octoxycarbonylbenzoic acid
CID 157320546
1-O-butyl 2-O-(16-methylheptadecyl) benzene-1,2-dicarboxylate
CID 162107152
2-(7-methyloctoxycarbonyl)benzoic acid;3-(7-methyloctyl)phthalic acid
CID 175853435
bis(7-methyloctyl) hexanedioate;phthalic acid
CID 161396107
2-(9-ethyl-3-methylundecoxy)carbonylbenzoic acid
CID 162136661
2-butoxycarbonylbenzoic acid;hydrate
CID 141267368
2-(3-methoxypropoxycarbonyl)benzoic acid
CID 150715218

Frequently Asked Questions

What is the IUPAC name of 2-(10-hydroxyundecoxycarbonyl)benzoic acid?
The IUPAC name of 2-(10-hydroxyundecoxycarbonyl)benzoic acid (CID 132604517) is 2-(10-hydroxyundecoxycarbonyl)benzoic acid.
What is the SMILES notation for 2-(10-hydroxyundecoxycarbonyl)benzoic acid?
The canonical SMILES for 2-(10-hydroxyundecoxycarbonyl)benzoic acid is CC(O)CCCCCCCCCOC(=O)c1ccccc1C(=O)O.
What is the InChIKey of 2-(10-hydroxyundecoxycarbonyl)benzoic acid?
The InChIKey is KKVRBOVZYWVRRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O5/c1-15(20)11-7-5-3-2-4-6-10-14-24-19(23)17-13-9-8-12-16(17)18(21)22/h8-9,12-13,15,20H,2-7,10-11,14H2,1H3,(H,21,22).
What are the key properties of 2-(10-hydroxyundecoxycarbonyl)benzoic acid?
2-(10-hydroxyundecoxycarbonyl)benzoic acid has a molecular weight of 336.43 g/mol, XLogP of 4.04, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(10-hydroxyundecoxycarbonyl)benzoic acid is sourced from PubChem (CID 132604517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).