3-(1,3-dihydroxyheptan-3-yloxycarbonyl)benzoic acid

C15H20O6 — CID 68504182

IUPAC3-(1,3-dihydroxyheptan-3-yloxycarbonyl)benzoic acid
SMILESCCCCC(O)(CCO)OC(=O)c1cccc(C(=O)O)c1
InChIInChI=1S/C15H20O6/c1-2-3-7-15(20,8-9-16)21-14(19)12-6-4-5-11(10-12)13(17)18/h4-6,10,16,20H,2-3,7-9H2,1H3,(H,17,18)
InChIKeyLEVQXQRMZBLUFO-UHFFFAOYSA-N
MW296.32 g/mol
LogP1.80
Rot. Bonds8

About 3-(1,3-dihydroxyheptan-3-yloxycarbonyl)benzoic acid

3-(1,3-dihydroxyheptan-3-yloxycarbonyl)benzoic acid (PubChem CID 68504182) has the molecular formula C15H20O6 and a molecular weight of 296.32 g/mol. Its IUPAC name is 3-(1,3-dihydroxyheptan-3-yloxycarbonyl)benzoic acid.

Molecular Properties

Compound Name3-(1,3-dihydroxyheptan-3-yloxycarbonyl)benzoic acid
PubChem CID68504182
Molecular FormulaC15H20O6
Molecular Weight296.32 g/mol
Exact Mass296.13
IUPAC Name3-(1,3-dihydroxyheptan-3-yloxycarbonyl)benzoic acid
SMILESCCCCC(O)(CCO)OC(=O)c1cccc(C(=O)O)c1
InChIInChI=1S/C15H20O6/c1-2-3-7-15(20,8-9-16)21-14(19)12-6-4-5-11(10-12)13(17)18/h4-6,10,16,20H,2-3,7-9H2,1H3,(H,17,18)
InChIKeyLEVQXQRMZBLUFO-UHFFFAOYSA-N
XLogP1.80
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-(1,1-dihydroxyethoxycarbonyl)benzoic acid
CID 54244117
bis(3-ethyloctan-3-yl) benzene-1,3-dicarboxylate
CID 134246919
benzoic acid;4-butyloctane-1,4-diol
CID 174461448
3-(3-nonoxycarbonylbenzoyl)oxycarbonylbenzoic acid
CID 146318577
3-(2-butoxyethoxycarbonyl)benzoic acid
CID 54097430
CID 159629695
CID 159629695
3-[4-(3-carboxybenzoyl)oxybutoxycarbonyl]benzoic acid
CID 22226160
ditetradecyl benzene-1,3-dicarboxylate
CID 102084318
CID 174604343
CID 174604343
3-(2,2-dimethylpropoxycarbonyl)benzoic acid;hexane-1,6-diol
CID 69129332
3-tridecan-4-yloxycarbonylbenzoic acid
CID 69419803
benzene-1,3-dicarboxylic acid;ethane-1,2-diol;terephthalic acid
CID 23364686

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dihydroxyheptan-3-yloxycarbonyl)benzoic acid?
The IUPAC name of 3-(1,3-dihydroxyheptan-3-yloxycarbonyl)benzoic acid (CID 68504182) is 3-(1,3-dihydroxyheptan-3-yloxycarbonyl)benzoic acid.
What is the SMILES notation for 3-(1,3-dihydroxyheptan-3-yloxycarbonyl)benzoic acid?
The canonical SMILES for 3-(1,3-dihydroxyheptan-3-yloxycarbonyl)benzoic acid is CCCCC(O)(CCO)OC(=O)c1cccc(C(=O)O)c1.
What is the InChIKey of 3-(1,3-dihydroxyheptan-3-yloxycarbonyl)benzoic acid?
The InChIKey is LEVQXQRMZBLUFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O6/c1-2-3-7-15(20,8-9-16)21-14(19)12-6-4-5-11(10-12)13(17)18/h4-6,10,16,20H,2-3,7-9H2,1H3,(H,17,18).
What are the key properties of 3-(1,3-dihydroxyheptan-3-yloxycarbonyl)benzoic acid?
3-(1,3-dihydroxyheptan-3-yloxycarbonyl)benzoic acid has a molecular weight of 296.32 g/mol, XLogP of 1.80, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dihydroxyheptan-3-yloxycarbonyl)benzoic acid is sourced from PubChem (CID 68504182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).