heptyl 4-hydroxybenzoate

C14H20O3 — CID 14138

IUPACheptyl 4-hydroxybenzoate
SMILESCCCCCCCOC(=O)c1ccc(O)cc1
InChIInChI=1S/C14H20O3/c1-2-3-4-5-6-11-17-14(16)12-7-9-13(15)10-8-12/h7-10,15H,2-6,11H2,1H3
InChIKeyZTJORNVITHUQJA-UHFFFAOYSA-N
MW236.31 g/mol
LogP3.52
Rot. Bonds7

About heptyl 4-hydroxybenzoate

heptyl 4-hydroxybenzoate (PubChem CID 14138) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is heptyl 4-hydroxybenzoate.

Molecular Properties

Compound Nameheptyl 4-hydroxybenzoate
PubChem CID14138
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Nameheptyl 4-hydroxybenzoate
SMILESCCCCCCCOC(=O)c1ccc(O)cc1
InChIInChI=1S/C14H20O3/c1-2-3-4-5-6-11-17-14(16)12-7-9-13(15)10-8-12/h7-10,15H,2-6,11H2,1H3
InChIKeyZTJORNVITHUQJA-UHFFFAOYSA-N
XLogP3.52
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze heptyl 4-hydroxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of heptyl 4-hydroxybenzoate?
The IUPAC name of heptyl 4-hydroxybenzoate (CID 14138) is heptyl 4-hydroxybenzoate.
What is the SMILES notation for heptyl 4-hydroxybenzoate?
The canonical SMILES for heptyl 4-hydroxybenzoate is CCCCCCCOC(=O)c1ccc(O)cc1.
What is the InChIKey of heptyl 4-hydroxybenzoate?
The InChIKey is ZTJORNVITHUQJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3/c1-2-3-4-5-6-11-17-14(16)12-7-9-13(15)10-8-12/h7-10,15H,2-6,11H2,1H3.
What are the key properties of heptyl 4-hydroxybenzoate?
heptyl 4-hydroxybenzoate has a molecular weight of 236.31 g/mol, XLogP of 3.52, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl 4-hydroxybenzoate is sourced from PubChem (CID 14138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).