3-(4-carboxy-2,7-dioxooctoxy)benzoic acid

C16H18O7 — CID 157398355

IUPAC3-(4-carboxy-2,7-dioxooctoxy)benzoic acid
SMILESCC(=O)CCC(CC(=O)COc1cccc(C(=O)O)c1)C(=O)O
InChIInChI=1S/C16H18O7/c1-10(17)5-6-12(16(21)22)7-13(18)9-23-14-4-2-3-11(8-14)15(19)20/h2-4,8,12H,5-7,9H2,1H3,(H,19,20)(H,21,22)
InChIKeyKHQAGDZZAPIYLL-UHFFFAOYSA-N
MW322.31 g/mol
LogP1.79
Rot. Bonds10

About 3-(4-carboxy-2,7-dioxooctoxy)benzoic acid

3-(4-carboxy-2,7-dioxooctoxy)benzoic acid (PubChem CID 157398355) has the molecular formula C16H18O7 and a molecular weight of 322.31 g/mol. Its IUPAC name is 3-(4-carboxy-2,7-dioxooctoxy)benzoic acid.

Molecular Properties

Compound Name3-(4-carboxy-2,7-dioxooctoxy)benzoic acid
PubChem CID157398355
Molecular FormulaC16H18O7
Molecular Weight322.31 g/mol
Exact Mass322.11
IUPAC Name3-(4-carboxy-2,7-dioxooctoxy)benzoic acid
SMILESCC(=O)CCC(CC(=O)COc1cccc(C(=O)O)c1)C(=O)O
InChIInChI=1S/C16H18O7/c1-10(17)5-6-12(16(21)22)7-13(18)9-23-14-4-2-3-11(8-14)15(19)20/h2-4,8,12H,5-7,9H2,1H3,(H,19,20)(H,21,22)
InChIKeyKHQAGDZZAPIYLL-UHFFFAOYSA-N
XLogP1.79
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.31
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 157398356
3-[(Z)-3-chloro-2-methylprop-2-enoxy]benzoic acid
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3-(2-amino-2-oxoethoxy)benzoic acid
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3-[2-(3-methylbutan-2-ylamino)-2-oxoethoxy]benzoic acid
CID 43214257
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CID 62030816
3-(3-oxobutanoyloxy)benzoic acid
CID 71330427
3-[(1R)-1-carboxypropoxy]benzoic acid
CID 73424719
3-[(2S)-2-hydroxy-3-methoxypropoxy]benzoic acid
CID 93020031
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Frequently Asked Questions

What is the IUPAC name of 3-(4-carboxy-2,7-dioxooctoxy)benzoic acid?
The IUPAC name of 3-(4-carboxy-2,7-dioxooctoxy)benzoic acid (CID 157398355) is 3-(4-carboxy-2,7-dioxooctoxy)benzoic acid.
What is the SMILES notation for 3-(4-carboxy-2,7-dioxooctoxy)benzoic acid?
The canonical SMILES for 3-(4-carboxy-2,7-dioxooctoxy)benzoic acid is CC(=O)CCC(CC(=O)COc1cccc(C(=O)O)c1)C(=O)O.
What is the InChIKey of 3-(4-carboxy-2,7-dioxooctoxy)benzoic acid?
The InChIKey is KHQAGDZZAPIYLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O7/c1-10(17)5-6-12(16(21)22)7-13(18)9-23-14-4-2-3-11(8-14)15(19)20/h2-4,8,12H,5-7,9H2,1H3,(H,19,20)(H,21,22).
What are the key properties of 3-(4-carboxy-2,7-dioxooctoxy)benzoic acid?
3-(4-carboxy-2,7-dioxooctoxy)benzoic acid has a molecular weight of 322.31 g/mol, XLogP of 1.79, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-carboxy-2,7-dioxooctoxy)benzoic acid is sourced from PubChem (CID 157398355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).