4-heptoxybenzoate

C14H19O3- — CID 22173981

IUPAC4-heptoxybenzoate
SMILESCCCCCCCOc1ccc(C(=O)[O-])cc1
InChIInChI=1S/C14H20O3/c1-2-3-4-5-6-11-17-13-9-7-12(8-10-13)14(15)16/h7-10H,2-6,11H2,1H3,(H,15,16)/p-1
InChIKeyZRVIYEJYXIDATJ-UHFFFAOYSA-M
MW235.30 g/mol
LogP2.40
Rot. Bonds8

About 4-heptoxybenzoate

4-heptoxybenzoate (PubChem CID 22173981) has the molecular formula C14H19O3- and a molecular weight of 235.30 g/mol. Its IUPAC name is 4-heptoxybenzoate.

Molecular Properties

Compound Name4-heptoxybenzoate
PubChem CID22173981
Molecular FormulaC14H19O3-
Molecular Weight235.30 g/mol
Exact Mass235.13
IUPAC Name4-heptoxybenzoate
SMILESCCCCCCCOc1ccc(C(=O)[O-])cc1
InChIInChI=1S/C14H20O3/c1-2-3-4-5-6-11-17-13-9-7-12(8-10-13)14(15)16/h7-10H,2-6,11H2,1H3,(H,15,16)/p-1
InChIKeyZRVIYEJYXIDATJ-UHFFFAOYSA-M
XLogP2.40
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.30
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-heptoxybenzoate?
The IUPAC name of 4-heptoxybenzoate (CID 22173981) is 4-heptoxybenzoate.
What is the SMILES notation for 4-heptoxybenzoate?
The canonical SMILES for 4-heptoxybenzoate is CCCCCCCOc1ccc(C(=O)[O-])cc1.
What is the InChIKey of 4-heptoxybenzoate?
The InChIKey is ZRVIYEJYXIDATJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H20O3/c1-2-3-4-5-6-11-17-13-9-7-12(8-10-13)14(15)16/h7-10H,2-6,11H2,1H3,(H,15,16)/p-1.
What are the key properties of 4-heptoxybenzoate?
4-heptoxybenzoate has a molecular weight of 235.30 g/mol, XLogP of 2.40, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-heptoxybenzoate is sourced from PubChem (CID 22173981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).