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

C20H26O7 — CID 174779592

IUPAC6-(3-hexoxycarbonylbenzoyl)oxy-6-oxohexanoic acid
SMILESCCCCCCOC(=O)c1cccc(C(=O)OC(=O)CCCCC(=O)O)c1
InChIInChI=1S/C20H26O7/c1-2-3-4-7-13-26-19(24)15-9-8-10-16(14-15)20(25)27-18(23)12-6-5-11-17(21)22/h8-10,14H,2-7,11-13H2,1H3,(H,21,22)
InChIKeyKYNPCJCTLFHELU-UHFFFAOYSA-N
MW378.42 g/mol
LogP3.75
Rot. Bonds12

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

6-(3-hexoxycarbonylbenzoyl)oxy-6-oxohexanoic acid (PubChem CID 174779592) has the molecular formula C20H26O7 and a molecular weight of 378.42 g/mol. Its IUPAC name is 6-(3-hexoxycarbonylbenzoyl)oxy-6-oxohexanoic acid.

Molecular Properties

Compound Name6-(3-hexoxycarbonylbenzoyl)oxy-6-oxohexanoic acid
PubChem CID174779592
Molecular FormulaC20H26O7
Molecular Weight378.42 g/mol
Exact Mass378.17
IUPAC Name6-(3-hexoxycarbonylbenzoyl)oxy-6-oxohexanoic acid
SMILESCCCCCCOC(=O)c1cccc(C(=O)OC(=O)CCCCC(=O)O)c1
InChIInChI=1S/C20H26O7/c1-2-3-4-7-13-26-19(24)15-9-8-10-16(14-15)20(25)27-18(23)12-6-5-11-17(21)22/h8-10,14H,2-7,11-13H2,1H3,(H,21,22)
InChIKeyKYNPCJCTLFHELU-UHFFFAOYSA-N
XLogP3.75
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.42
LogP ≤ 53.75
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

3-(3-nonoxycarbonylbenzoyl)oxycarbonylbenzoic acid
CID 146318577
ditetradecyl benzene-1,3-dicarboxylate
CID 102084318
1-O-methyl 3-O-octanoyl benzene-1,3-dicarboxylate
CID 174875379
3-O-octyl 1-O-propyl benzene-1,3-dicarboxylate
CID 91734111
6-(3-methoxycarbonylbenzoyl)oxy-6-oxohexanoic acid
CID 174407669
3-O-decyl 1-O-ethyl benzene-1,3-dicarboxylate
CID 525144
octanoyl benzoate
CID 15556056
hexadecanoyl benzoate
CID 57040691
3-O-(2-methoxyethyl) 1-O-octyl benzene-1,3-dicarboxylate
CID 91693919
dioctyl benzene-1,3-dicarboxylate;phthalic acid
CID 161370491
3-O-(2-methoxyethyl) 1-O-pentyl benzene-1,3-dicarboxylate
CID 91693964
1-O-hexyl 3-O-phenyl benzene-1,3-dicarboxylate
CID 91737088

Frequently Asked Questions

What is the IUPAC name of 6-(3-hexoxycarbonylbenzoyl)oxy-6-oxohexanoic acid?
The IUPAC name of 6-(3-hexoxycarbonylbenzoyl)oxy-6-oxohexanoic acid (CID 174779592) is 6-(3-hexoxycarbonylbenzoyl)oxy-6-oxohexanoic acid.
What is the SMILES notation for 6-(3-hexoxycarbonylbenzoyl)oxy-6-oxohexanoic acid?
The canonical SMILES for 6-(3-hexoxycarbonylbenzoyl)oxy-6-oxohexanoic acid is CCCCCCOC(=O)c1cccc(C(=O)OC(=O)CCCCC(=O)O)c1.
What is the InChIKey of 6-(3-hexoxycarbonylbenzoyl)oxy-6-oxohexanoic acid?
The InChIKey is KYNPCJCTLFHELU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O7/c1-2-3-4-7-13-26-19(24)15-9-8-10-16(14-15)20(25)27-18(23)12-6-5-11-17(21)22/h8-10,14H,2-7,11-13H2,1H3,(H,21,22).
What are the key properties of 6-(3-hexoxycarbonylbenzoyl)oxy-6-oxohexanoic acid?
6-(3-hexoxycarbonylbenzoyl)oxy-6-oxohexanoic acid has a molecular weight of 378.42 g/mol, XLogP of 3.75, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-hexoxycarbonylbenzoyl)oxy-6-oxohexanoic acid is sourced from PubChem (CID 174779592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).