3-(3-nonoxycarbonylbenzoyl)oxycarbonylbenzoic acid

C25H28O7 — CID 146318577

IUPAC3-(3-nonoxycarbonylbenzoyl)oxycarbonylbenzoic acid
SMILESCCCCCCCCCOC(=O)c1cccc(C(=O)OC(=O)c2cccc(C(=O)O)c2)c1
InChIInChI=1S/C25H28O7/c1-2-3-4-5-6-7-8-15-31-23(28)19-12-10-14-21(17-19)25(30)32-24(29)20-13-9-11-18(16-20)22(26)27/h9-14,16-17H,2-8,15H2,1H3,(H,26,27)
InChIKeyBCKZSDBMKVCGIL-UHFFFAOYSA-N
MW440.49 g/mol
LogP5.29
Rot. Bonds12

About 3-(3-nonoxycarbonylbenzoyl)oxycarbonylbenzoic acid

3-(3-nonoxycarbonylbenzoyl)oxycarbonylbenzoic acid (PubChem CID 146318577) has the molecular formula C25H28O7 and a molecular weight of 440.49 g/mol. Its IUPAC name is 3-(3-nonoxycarbonylbenzoyl)oxycarbonylbenzoic acid.

Molecular Properties

Compound Name3-(3-nonoxycarbonylbenzoyl)oxycarbonylbenzoic acid
PubChem CID146318577
Molecular FormulaC25H28O7
Molecular Weight440.49 g/mol
Exact Mass440.18
IUPAC Name3-(3-nonoxycarbonylbenzoyl)oxycarbonylbenzoic acid
SMILESCCCCCCCCCOC(=O)c1cccc(C(=O)OC(=O)c2cccc(C(=O)O)c2)c1
InChIInChI=1S/C25H28O7/c1-2-3-4-5-6-7-8-15-31-23(28)19-12-10-14-21(17-19)25(30)32-24(29)20-13-9-11-18(16-20)22(26)27/h9-14,16-17H,2-8,15H2,1H3,(H,26,27)
InChIKeyBCKZSDBMKVCGIL-UHFFFAOYSA-N
XLogP5.29
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.49
LogP ≤ 55.29
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

ditetradecyl benzene-1,3-dicarboxylate
CID 102084318
3-O-octyl 1-O-propyl benzene-1,3-dicarboxylate
CID 91734111
3-[5-(3-carboxybenzoyl)oxypentoxycarbonyl]benzoic acid
CID 70459829
dioctyl benzene-1,3-dicarboxylate;phthalic acid
CID 161370491
3-O-decyl 1-O-ethyl benzene-1,3-dicarboxylate
CID 525144
3-[4-(3-carboxybenzoyl)oxybutoxycarbonyl]benzoic acid
CID 22226160
3-O-(2-methoxyethyl) 1-O-octyl benzene-1,3-dicarboxylate
CID 91693919
6-(3-hexoxycarbonylbenzoyl)oxy-6-oxohexanoic acid
CID 174779592
3-nonoxycarbonylbenzoic acid;2-octylbenzene-1,3-dicarboxylic acid
CID 175810336
azane;4-O-[3-(4-hexoxycarbonyl-3-methylbenzoyl)oxycarbonylbenzoyl] 1-O-hexyl 2-methylbenzene-1,4-dicarboxylate
CID 173453918
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 3-(3-nonoxycarbonylbenzoyl)oxycarbonylbenzoic acid?
The IUPAC name of 3-(3-nonoxycarbonylbenzoyl)oxycarbonylbenzoic acid (CID 146318577) is 3-(3-nonoxycarbonylbenzoyl)oxycarbonylbenzoic acid.
What is the SMILES notation for 3-(3-nonoxycarbonylbenzoyl)oxycarbonylbenzoic acid?
The canonical SMILES for 3-(3-nonoxycarbonylbenzoyl)oxycarbonylbenzoic acid is CCCCCCCCCOC(=O)c1cccc(C(=O)OC(=O)c2cccc(C(=O)O)c2)c1.
What is the InChIKey of 3-(3-nonoxycarbonylbenzoyl)oxycarbonylbenzoic acid?
The InChIKey is BCKZSDBMKVCGIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28O7/c1-2-3-4-5-6-7-8-15-31-23(28)19-12-10-14-21(17-19)25(30)32-24(29)20-13-9-11-18(16-20)22(26)27/h9-14,16-17H,2-8,15H2,1H3,(H,26,27).
What are the key properties of 3-(3-nonoxycarbonylbenzoyl)oxycarbonylbenzoic acid?
3-(3-nonoxycarbonylbenzoyl)oxycarbonylbenzoic acid has a molecular weight of 440.49 g/mol, XLogP of 5.29, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-nonoxycarbonylbenzoyl)oxycarbonylbenzoic acid is sourced from PubChem (CID 146318577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).