Heptan-3-ol;2-hydroxybenzoic acid

Name: Heptan-3-ol;2-hydroxybenzoic acid — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₁₄H₂₂O₄ — CID 158076933

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPACheptan-3-ol;2-hydroxybenzoic acid

SMILESCCCCC(O)CC.O=C(O)c1ccccc1O

InChIInChI=1S/C7H6O3.C7H16O/c8-6-4-2-1-3-5(6)7(9)10;1-3-5-6-7(8)4-2/h1-4,8H,(H,9,10);7-8H,3-6H2,1-2H3

InChIKeyBJZDPSJZYXAOBW-UHFFFAOYSA-N

MW254.33 g/mol

LogP3.04

Rot. Bonds5

About Heptan-3-ol;2-hydroxybenzoic acid

Heptan-3-ol;2-hydroxybenzoic acid (PubChem CID 158076933) has the molecular formula C₁₄H₂₂O₄ and a molecular weight of 254.33 g/mol. Its IUPAC name is heptan-3-ol;2-hydroxybenzoic acid.

Molecular Properties

Compound Name	Heptan-3-ol;2-hydroxybenzoic acid
PubChem CID	158076933
Molecular Formula	C₁₄H₂₂O₄
Molecular Weight	254.33 g/mol
Exact Mass	254.15
IUPAC Name	heptan-3-ol;2-hydroxybenzoic acid
SMILES	CCCCC(O)CC.O=C(O)c1ccccc1O
InChI	InChI=1S/C7H6O3.C7H16O/c8-6-4-2-1-3-5(6)7(9)10;1-3-5-6-7(8)4-2/h1-4,8H,(H,9,10);7-8H,3-6H2,1-2H3
InChIKey	BJZDPSJZYXAOBW-UHFFFAOYSA-N
XLogP	3.04
TPSA	77.76 Å²
H-Bond Donors	3
H-Bond Acceptors	3
Rotatable Bonds	5
Heavy Atoms	18
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	254.33
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of Heptan-3-ol;2-hydroxybenzoic acid?

The IUPAC name of Heptan-3-ol;2-hydroxybenzoic acid (CID 158076933) is heptan-3-ol;2-hydroxybenzoic acid.

What is the SMILES notation for Heptan-3-ol;2-hydroxybenzoic acid?

The canonical SMILES for Heptan-3-ol;2-hydroxybenzoic acid is CCCCC(O)CC.O=C(O)c1ccccc1O.

What is the InChIKey of Heptan-3-ol;2-hydroxybenzoic acid?

The InChIKey is BJZDPSJZYXAOBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O3.C7H16O/c8-6-4-2-1-3-5(6)7(9)10;1-3-5-6-7(8)4-2/h1-4,8H,(H,9,10);7-8H,3-6H2,1-2H3.

What are the key properties of Heptan-3-ol;2-hydroxybenzoic acid?

Heptan-3-ol;2-hydroxybenzoic acid has a molecular weight of 254.33 g/mol, XLogP of 3.04, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for Heptan-3-ol;2-hydroxybenzoic acid is sourced from PubChem (CID 158076933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 158076933 — identifiers, structure, computed properties (public domain)

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