6-(3-methoxycarbonylbenzoyl)oxy-6-oxohexanoic acid

C15H16O7 — CID 174407669

IUPAC6-(3-methoxycarbonylbenzoyl)oxy-6-oxohexanoic acid
SMILESCOC(=O)c1cccc(C(=O)OC(=O)CCCCC(=O)O)c1
InChIInChI=1S/C15H16O7/c1-21-14(19)10-5-4-6-11(9-10)15(20)22-13(18)8-3-2-7-12(16)17/h4-6,9H,2-3,7-8H2,1H3,(H,16,17)
InChIKeyNRIJMCCADZHUHP-UHFFFAOYSA-N
MW308.29 g/mol
LogP1.80
Rot. Bonds7

About 6-(3-methoxycarbonylbenzoyl)oxy-6-oxohexanoic acid

6-(3-methoxycarbonylbenzoyl)oxy-6-oxohexanoic acid (PubChem CID 174407669) has the molecular formula C15H16O7 and a molecular weight of 308.29 g/mol. Its IUPAC name is 6-(3-methoxycarbonylbenzoyl)oxy-6-oxohexanoic acid.

Molecular Properties

Compound Name6-(3-methoxycarbonylbenzoyl)oxy-6-oxohexanoic acid
PubChem CID174407669
Molecular FormulaC15H16O7
Molecular Weight308.29 g/mol
Exact Mass308.09
IUPAC Name6-(3-methoxycarbonylbenzoyl)oxy-6-oxohexanoic acid
SMILESCOC(=O)c1cccc(C(=O)OC(=O)CCCCC(=O)O)c1
InChIInChI=1S/C15H16O7/c1-21-14(19)10-5-4-6-11(9-10)15(20)22-13(18)8-3-2-7-12(16)17/h4-6,9H,2-3,7-8H2,1H3,(H,16,17)
InChIKeyNRIJMCCADZHUHP-UHFFFAOYSA-N
XLogP1.80
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.29
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-O-methyl 3-O-octanoyl benzene-1,3-dicarboxylate
CID 174875379
6-(3-hexoxycarbonylbenzoyl)oxy-6-oxohexanoic acid
CID 174779592
8-[4-(7-carboxyheptanoyloxycarbonyl)benzoyl]oxy-8-oxooctanoic acid
CID 175520890
4-[(E)-1-(3-methoxycarbonylphenyl)ethylideneamino]oxybutanoic acid
CID 133143643
dibenzoyl octanedioate
CID 175475842
CID 70265363
CID 70265363
CID 159558349
CID 159558349
5-[(3-methoxycarbonylphenyl)methylsulfanyl]pentanoic acid
CID 117097914
4-(3-methoxycarbonylbenzoyl)oxycarbonylbenzoic acid
CID 175290504
5-[(3-methoxycarbonylphenyl)carbamoylamino]pentanoic acid
CID 58757430
azane;dimethyl benzene-1,3-dicarboxylate;hydron
CID 175196363
octanoyl benzoate
CID 15556056

Frequently Asked Questions

What is the IUPAC name of 6-(3-methoxycarbonylbenzoyl)oxy-6-oxohexanoic acid?
The IUPAC name of 6-(3-methoxycarbonylbenzoyl)oxy-6-oxohexanoic acid (CID 174407669) is 6-(3-methoxycarbonylbenzoyl)oxy-6-oxohexanoic acid.
What is the SMILES notation for 6-(3-methoxycarbonylbenzoyl)oxy-6-oxohexanoic acid?
The canonical SMILES for 6-(3-methoxycarbonylbenzoyl)oxy-6-oxohexanoic acid is COC(=O)c1cccc(C(=O)OC(=O)CCCCC(=O)O)c1.
What is the InChIKey of 6-(3-methoxycarbonylbenzoyl)oxy-6-oxohexanoic acid?
The InChIKey is NRIJMCCADZHUHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O7/c1-21-14(19)10-5-4-6-11(9-10)15(20)22-13(18)8-3-2-7-12(16)17/h4-6,9H,2-3,7-8H2,1H3,(H,16,17).
What are the key properties of 6-(3-methoxycarbonylbenzoyl)oxy-6-oxohexanoic acid?
6-(3-methoxycarbonylbenzoyl)oxy-6-oxohexanoic acid has a molecular weight of 308.29 g/mol, XLogP of 1.80, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-methoxycarbonylbenzoyl)oxy-6-oxohexanoic acid is sourced from PubChem (CID 174407669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).