2-(6-oxoheptoxycarbonyl)benzoic acid

C15H18O5 — CID 169444325

IUPAC2-(6-oxoheptoxycarbonyl)benzoic acid
SMILESCC(=O)CCCCCOC(=O)c1ccccc1C(=O)O
InChIInChI=1S/C15H18O5/c1-11(16)7-3-2-6-10-20-15(19)13-9-5-4-8-12(13)14(17)18/h4-5,8-9H,2-3,6-7,10H2,1H3,(H,17,18)
InChIKeyRTSVVQAVUGIDEI-UHFFFAOYSA-N
MW278.30 g/mol
LogP2.69
Rot. Bonds8

About 2-(6-oxoheptoxycarbonyl)benzoic acid

2-(6-oxoheptoxycarbonyl)benzoic acid (PubChem CID 169444325) has the molecular formula C15H18O5 and a molecular weight of 278.30 g/mol. Its IUPAC name is 2-(6-oxoheptoxycarbonyl)benzoic acid.

Molecular Properties

Compound Name2-(6-oxoheptoxycarbonyl)benzoic acid
PubChem CID169444325
Molecular FormulaC15H18O5
Molecular Weight278.30 g/mol
Exact Mass278.12
IUPAC Name2-(6-oxoheptoxycarbonyl)benzoic acid
SMILESCC(=O)CCCCCOC(=O)c1ccccc1C(=O)O
InChIInChI=1S/C15H18O5/c1-11(16)7-3-2-6-10-20-15(19)13-9-5-4-8-12(13)14(17)18/h4-5,8-9H,2-3,6-7,10H2,1H3,(H,17,18)
InChIKeyRTSVVQAVUGIDEI-UHFFFAOYSA-N
XLogP2.69
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethene;2-octoxycarbonylbenzoic acid
CID 157320546
2-(3-methoxypropoxycarbonyl)benzoic acid
CID 150715218
2-butoxycarbonylbenzoic acid;hydrate
CID 141267368
2-(10-hydroxyundecoxycarbonyl)benzoic acid
CID 132604517
benzene;ditridecyl benzene-1,2-dicarboxylate
CID 141316421
diundecyl benzene-1,2-dicarboxylate;hexanedioic acid
CID 67928271
2-(8-carboxy-8-methylnonoxy)carbonylbenzoic acid
CID 156770973
2-(6-carboxy-6-methylheptoxy)carbonylbenzoic acid
CID 154405677
4-oxopentyl 2-chlorobenzoate
CID 78846434
2-(4-methylpentoxycarbonyl)benzoic acid
CID 22610620
4-oxopentyl 2-methylbenzoate
CID 78846435
2-(5-hydroxy-5-methylhexoxy)carbonylbenzoic acid
CID 54547139

Frequently Asked Questions

What is the IUPAC name of 2-(6-oxoheptoxycarbonyl)benzoic acid?
The IUPAC name of 2-(6-oxoheptoxycarbonyl)benzoic acid (CID 169444325) is 2-(6-oxoheptoxycarbonyl)benzoic acid.
What is the SMILES notation for 2-(6-oxoheptoxycarbonyl)benzoic acid?
The canonical SMILES for 2-(6-oxoheptoxycarbonyl)benzoic acid is CC(=O)CCCCCOC(=O)c1ccccc1C(=O)O.
What is the InChIKey of 2-(6-oxoheptoxycarbonyl)benzoic acid?
The InChIKey is RTSVVQAVUGIDEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O5/c1-11(16)7-3-2-6-10-20-15(19)13-9-5-4-8-12(13)14(17)18/h4-5,8-9H,2-3,6-7,10H2,1H3,(H,17,18).
What are the key properties of 2-(6-oxoheptoxycarbonyl)benzoic acid?
2-(6-oxoheptoxycarbonyl)benzoic acid has a molecular weight of 278.30 g/mol, XLogP of 2.69, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-oxoheptoxycarbonyl)benzoic acid is sourced from PubChem (CID 169444325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).