2,2-bis(benzoyloxymethyl)heptanedioic acid

C23H24O8 — CID 69024076

IUPAC2,2-bis(benzoyloxymethyl)heptanedioic acid
SMILESO=C(O)CCCCC(COC(=O)c1ccccc1)(COC(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C23H24O8/c24-19(25)13-7-8-14-23(22(28)29,15-30-20(26)17-9-3-1-4-10-17)16-31-21(27)18-11-5-2-6-12-18/h1-6,9-12H,7-8,13-16H2,(H,24,25)(H,28,29)
InChIKeyHGBROVYJUUEKBL-UHFFFAOYSA-N
MW428.44 g/mol
LogP3.42
Rot. Bonds12

About 2,2-bis(benzoyloxymethyl)heptanedioic acid

2,2-bis(benzoyloxymethyl)heptanedioic acid (PubChem CID 69024076) has the molecular formula C23H24O8 and a molecular weight of 428.44 g/mol. Its IUPAC name is 2,2-bis(benzoyloxymethyl)heptanedioic acid.

Molecular Properties

Compound Name2,2-bis(benzoyloxymethyl)heptanedioic acid
PubChem CID69024076
Molecular FormulaC23H24O8
Molecular Weight428.44 g/mol
Exact Mass428.15
IUPAC Name2,2-bis(benzoyloxymethyl)heptanedioic acid
SMILESO=C(O)CCCCC(COC(=O)c1ccccc1)(COC(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C23H24O8/c24-19(25)13-7-8-14-23(22(28)29,15-30-20(26)17-9-3-1-4-10-17)16-31-21(27)18-11-5-2-6-12-18/h1-6,9-12H,7-8,13-16H2,(H,24,25)(H,28,29)
InChIKeyHGBROVYJUUEKBL-UHFFFAOYSA-N
XLogP3.42
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.44
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2,2-dibenzylnonanedioic acid
CID 54417441
2,2-bis(2,2-dimethylpropanoyloxymethyl)octanedioic acid
CID 87661396
3-benzoyloxypropanoic acid
CID 21263483
2,2,2-trihydroxyethyl benzoate
CID 150026963
2,2-bis(hexanoyloxymethyl)nonanedioic acid
CID 87662138
(2-hexyl-2-methyldecyl) benzoate
CID 138503847
[2-ethyl-2-(4-phenylbenzoyl)hexyl] benzoate
CID 151691333
2,2-bis(methoxycarbonyloxymethyl)hexanedioic acid
CID 87662267
10-(benzoyloxymethoxy)-9-(benzoyloxymethyl)-10-oxodecanoic acid
CID 69022993
(5-benzoyloxy-4,4-dimethylpentyl) benzoate
CID 23125881
4,4-dimethylpentanoic acid;ethyl benzoate
CID 70443031
[2,2-bis(benzoyloxymethyl)-3-methylbutyl] benzoate
CID 21302031

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(benzoyloxymethyl)heptanedioic acid?
The IUPAC name of 2,2-bis(benzoyloxymethyl)heptanedioic acid (CID 69024076) is 2,2-bis(benzoyloxymethyl)heptanedioic acid.
What is the SMILES notation for 2,2-bis(benzoyloxymethyl)heptanedioic acid?
The canonical SMILES for 2,2-bis(benzoyloxymethyl)heptanedioic acid is O=C(O)CCCCC(COC(=O)c1ccccc1)(COC(=O)c1ccccc1)C(=O)O.
What is the InChIKey of 2,2-bis(benzoyloxymethyl)heptanedioic acid?
The InChIKey is HGBROVYJUUEKBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24O8/c24-19(25)13-7-8-14-23(22(28)29,15-30-20(26)17-9-3-1-4-10-17)16-31-21(27)18-11-5-2-6-12-18/h1-6,9-12H,7-8,13-16H2,(H,24,25)(H,28,29).
What are the key properties of 2,2-bis(benzoyloxymethyl)heptanedioic acid?
2,2-bis(benzoyloxymethyl)heptanedioic acid has a molecular weight of 428.44 g/mol, XLogP of 3.42, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(benzoyloxymethyl)heptanedioic acid is sourced from PubChem (CID 69024076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).