2-[1-(5-carboxypentanoyloxy)propan-2-yloxycarbonyl]benzoic acid

C17H20O8 — CID 90996864

IUPAC2-[1-(5-carboxypentanoyloxy)propan-2-yloxycarbonyl]benzoic acid
SMILESCC(COC(=O)CCCCC(=O)O)OC(=O)c1ccccc1C(=O)O
InChIInChI=1S/C17H20O8/c1-11(10-24-15(20)9-5-4-8-14(18)19)25-17(23)13-7-3-2-6-12(13)16(21)22/h2-3,6-7,11H,4-5,8-10H2,1H3,(H,18,19)(H,21,22)
InChIKeyDDSZIEIFICSTGV-UHFFFAOYSA-N
MW352.34 g/mol
LogP2.12
Rot. Bonds10

About 2-[1-(5-carboxypentanoyloxy)propan-2-yloxycarbonyl]benzoic acid

2-[1-(5-carboxypentanoyloxy)propan-2-yloxycarbonyl]benzoic acid (PubChem CID 90996864) has the molecular formula C17H20O8 and a molecular weight of 352.34 g/mol. Its IUPAC name is 2-[1-(5-carboxypentanoyloxy)propan-2-yloxycarbonyl]benzoic acid.

Molecular Properties

Compound Name2-[1-(5-carboxypentanoyloxy)propan-2-yloxycarbonyl]benzoic acid
PubChem CID90996864
Molecular FormulaC17H20O8
Molecular Weight352.34 g/mol
Exact Mass352.12
IUPAC Name2-[1-(5-carboxypentanoyloxy)propan-2-yloxycarbonyl]benzoic acid
SMILESCC(COC(=O)CCCCC(=O)O)OC(=O)c1ccccc1C(=O)O
InChIInChI=1S/C17H20O8/c1-11(10-24-15(20)9-5-4-8-14(18)19)25-17(23)13-7-3-2-6-12(13)16(21)22/h2-3,6-7,11H,4-5,8-10H2,1H3,(H,18,19)(H,21,22)
InChIKeyDDSZIEIFICSTGV-UHFFFAOYSA-N
XLogP2.12
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.34
LogP ≤ 52.12
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

6-(2-benzoyloxypropoxy)-6-oxohexanoic acid
CID 118209037
2-O-(1-benzoyloxypropan-2-yl) 1-O-[2-[6-(2-benzoyloxypropoxy)-6-oxohexanoyl]oxypropyl] benzene-1,2-dicarboxylate
CID 167287860
6-O-(1-benzoyloxypropan-2-yl) 1-O-(2-benzoyloxypropyl) hexanedioate
CID 118243756
2-(2-acetyloxypropoxycarbonyl)benzoic acid
CID 139316489
bis(6-methylheptanoic acid);phthalic acid
CID 175128807
2-[(2S)-hexan-2-yl]oxycarbonylbenzoic acid
CID 40535439
bis(7-methyloctyl) hexanedioate;phthalic acid
CID 161396107
decanedioic acid;phthalic acid
CID 67564124
6-(2,2-diphenylethoxy)-6-oxohexanoic acid
CID 141096193
2-(2-prop-2-enoyloxypropoxycarbonyl)benzoic acid
CID 21421368
6-(1-dodecanoyloxypropan-2-yloxy)-6-oxohexanoic acid
CID 53316391
2-(7-methyloctanoyloxycarbonyl)benzoic acid
CID 86249268

Frequently Asked Questions

What is the IUPAC name of 2-[1-(5-carboxypentanoyloxy)propan-2-yloxycarbonyl]benzoic acid?
The IUPAC name of 2-[1-(5-carboxypentanoyloxy)propan-2-yloxycarbonyl]benzoic acid (CID 90996864) is 2-[1-(5-carboxypentanoyloxy)propan-2-yloxycarbonyl]benzoic acid.
What is the SMILES notation for 2-[1-(5-carboxypentanoyloxy)propan-2-yloxycarbonyl]benzoic acid?
The canonical SMILES for 2-[1-(5-carboxypentanoyloxy)propan-2-yloxycarbonyl]benzoic acid is CC(COC(=O)CCCCC(=O)O)OC(=O)c1ccccc1C(=O)O.
What is the InChIKey of 2-[1-(5-carboxypentanoyloxy)propan-2-yloxycarbonyl]benzoic acid?
The InChIKey is DDSZIEIFICSTGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O8/c1-11(10-24-15(20)9-5-4-8-14(18)19)25-17(23)13-7-3-2-6-12(13)16(21)22/h2-3,6-7,11H,4-5,8-10H2,1H3,(H,18,19)(H,21,22).
What are the key properties of 2-[1-(5-carboxypentanoyloxy)propan-2-yloxycarbonyl]benzoic acid?
2-[1-(5-carboxypentanoyloxy)propan-2-yloxycarbonyl]benzoic acid has a molecular weight of 352.34 g/mol, XLogP of 2.12, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(5-carboxypentanoyloxy)propan-2-yloxycarbonyl]benzoic acid is sourced from PubChem (CID 90996864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).