1,7-dihydroxyheptan-3-yl benzoate

C14H20O4 — CID 174653580

IUPAC1,7-dihydroxyheptan-3-yl benzoate
SMILESO=C(OC(CCO)CCCCO)c1ccccc1
InChIInChI=1S/C14H20O4/c15-10-5-4-8-13(9-11-16)18-14(17)12-6-2-1-3-7-12/h1-3,6-7,13,15-16H,4-5,8-11H2
InChIKeyNWBYJNGXTOBJBV-UHFFFAOYSA-N
MW252.31 g/mol
LogP1.76
Rot. Bonds8

About 1,7-dihydroxyheptan-3-yl benzoate

1,7-dihydroxyheptan-3-yl benzoate (PubChem CID 174653580) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is 1,7-dihydroxyheptan-3-yl benzoate.

Molecular Properties

Compound Name1,7-dihydroxyheptan-3-yl benzoate
PubChem CID174653580
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Name1,7-dihydroxyheptan-3-yl benzoate
SMILESO=C(OC(CCO)CCCCO)c1ccccc1
InChIInChI=1S/C14H20O4/c15-10-5-4-8-13(9-11-16)18-14(17)12-6-2-1-3-7-12/h1-3,6-7,13,15-16H,4-5,8-11H2
InChIKeyNWBYJNGXTOBJBV-UHFFFAOYSA-N
XLogP1.76
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-hydroxypentan-3-yl benzoate
CID 66896563
decan-4-yl benzoate
CID 13141769
bis(1,8-dihydroxyoctan-2-yl) benzene-1,4-dicarboxylate
CID 70212001
octan-3-yl benzoate
CID 12820016
[(4S)-2-bromo-7-hydroxyhept-1-en-4-yl] benzoate
CID 118056805
(9-hydroxy-1-phenylnonan-3-yl) acetate
CID 10850236
1,3-dihydroxypropyl benzoate;methoxymethane
CID 175588671
5-hydroxypent-1-en-3-yl benzoate
CID 14375637
[(2S)-1-hydroxy-3-phenylpropan-2-yl] benzoate
CID 71568607
(1-hydroxy-3-methoxypropan-2-yl) benzoate
CID 54162892
3-tridecan-4-yloxycarbonylbenzoic acid
CID 69419803
1-hydroxydecyl benzoate
CID 54112556

Frequently Asked Questions

What is the IUPAC name of 1,7-dihydroxyheptan-3-yl benzoate?
The IUPAC name of 1,7-dihydroxyheptan-3-yl benzoate (CID 174653580) is 1,7-dihydroxyheptan-3-yl benzoate.
What is the SMILES notation for 1,7-dihydroxyheptan-3-yl benzoate?
The canonical SMILES for 1,7-dihydroxyheptan-3-yl benzoate is O=C(OC(CCO)CCCCO)c1ccccc1.
What is the InChIKey of 1,7-dihydroxyheptan-3-yl benzoate?
The InChIKey is NWBYJNGXTOBJBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4/c15-10-5-4-8-13(9-11-16)18-14(17)12-6-2-1-3-7-12/h1-3,6-7,13,15-16H,4-5,8-11H2.
What are the key properties of 1,7-dihydroxyheptan-3-yl benzoate?
1,7-dihydroxyheptan-3-yl benzoate has a molecular weight of 252.31 g/mol, XLogP of 1.76, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7-dihydroxyheptan-3-yl benzoate is sourced from PubChem (CID 174653580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).