1-[2-(heptadecoxymethyl)prop-2-enoxy]heptadecane

C38H76O2 — CID 86007908

IUPAC1-[2-(heptadecoxymethyl)prop-2-enoxy]heptadecane
SMILESC=C(COCCCCCCCCCCCCCCCCC)COCCCCCCCCCCCCCCCCC
InChIInChI=1S/C38H76O2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-39-36-38(3)37-40-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h3-37H2,1-2H3
InChIKeyIYLGQZMXUJHFBI-UHFFFAOYSA-N
MW565.02 g/mol
LogP13.32
Rot. Bonds36

About 1-[2-(heptadecoxymethyl)prop-2-enoxy]heptadecane

1-[2-(heptadecoxymethyl)prop-2-enoxy]heptadecane (PubChem CID 86007908) has the molecular formula C38H76O2 and a molecular weight of 565.02 g/mol. Its IUPAC name is 1-[2-(heptadecoxymethyl)prop-2-enoxy]heptadecane.

Molecular Properties

Compound Name1-[2-(heptadecoxymethyl)prop-2-enoxy]heptadecane
PubChem CID86007908
Molecular FormulaC38H76O2
Molecular Weight565.02 g/mol
Exact Mass564.58
IUPAC Name1-[2-(heptadecoxymethyl)prop-2-enoxy]heptadecane
SMILESC=C(COCCCCCCCCCCCCCCCCC)COCCCCCCCCCCCCCCCCC
InChIInChI=1S/C38H76O2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-39-36-38(3)37-40-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h3-37H2,1-2H3
InChIKeyIYLGQZMXUJHFBI-UHFFFAOYSA-N
XLogP13.32
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds36
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.02
LogP ≤ 513.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[2-(heptadecoxymethyl)prop-2-enoxy]heptadecane 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 1-[2-(heptadecoxymethyl)prop-2-enoxy]heptadecane?
The IUPAC name of 1-[2-(heptadecoxymethyl)prop-2-enoxy]heptadecane (CID 86007908) is 1-[2-(heptadecoxymethyl)prop-2-enoxy]heptadecane.
What is the SMILES notation for 1-[2-(heptadecoxymethyl)prop-2-enoxy]heptadecane?
The canonical SMILES for 1-[2-(heptadecoxymethyl)prop-2-enoxy]heptadecane is C=C(COCCCCCCCCCCCCCCCCC)COCCCCCCCCCCCCCCCCC.
What is the InChIKey of 1-[2-(heptadecoxymethyl)prop-2-enoxy]heptadecane?
The InChIKey is IYLGQZMXUJHFBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H76O2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-39-36-38(3)37-40-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h3-37H2,1-2H3.
What are the key properties of 1-[2-(heptadecoxymethyl)prop-2-enoxy]heptadecane?
1-[2-(heptadecoxymethyl)prop-2-enoxy]heptadecane has a molecular weight of 565.02 g/mol, XLogP of 13.32, 36 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(heptadecoxymethyl)prop-2-enoxy]heptadecane is sourced from PubChem (CID 86007908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).