1-butoxyheptadec-1-ene

C21H42O — CID 173032025

IUPAC1-butoxyheptadec-1-ene
SMILESCCCCCCCCCCCCCCCC=COCCCC
InChIInChI=1S/C21H42O/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-21-22-20-6-4-2/h19,21H,3-18,20H2,1-2H3
InChIKeyFPQFDQARUFVFHF-UHFFFAOYSA-N
MW310.57 g/mol
LogP7.80
Rot. Bonds18

About 1-butoxyheptadec-1-ene

1-butoxyheptadec-1-ene (PubChem CID 173032025) has the molecular formula C21H42O and a molecular weight of 310.57 g/mol. Its IUPAC name is 1-butoxyheptadec-1-ene.

Molecular Properties

Compound Name1-butoxyheptadec-1-ene
PubChem CID173032025
Molecular FormulaC21H42O
Molecular Weight310.57 g/mol
Exact Mass310.32
IUPAC Name1-butoxyheptadec-1-ene
SMILESCCCCCCCCCCCCCCCC=COCCCC
InChIInChI=1S/C21H42O/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-21-22-20-6-4-2/h19,21H,3-18,20H2,1-2H3
InChIKeyFPQFDQARUFVFHF-UHFFFAOYSA-N
XLogP7.80
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds18
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.57
LogP ≤ 57.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-butoxyheptadec-1-ene with MolForge

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

Launch Full Analysis

Related Compounds

1-butoxynonadec-1-ene
CID 173032007
3-octadec-1-enoxypropan-1-ol
CID 552588
1-ethoxyundec-1-ene
CID 71331710
1-ethoxytridec-1-ene
CID 173032013
1-octa-1,6-dienoxyoctane
CID 88510416
1-butoxyocta-1,6-diene
CID 87963042
(E)-1,4-dibutoxybut-1-ene
CID 15357022
1-non-2-enoxynon-1-ene
CID 151686725
1-(methoxymethoxy)hexadec-1-ene
CID 175225374
4-butoxybut-3-en-1-amine
CID 174730615
2-[2-[2-(2-octadec-1-enoxyethoxy)ethoxy]ethoxy]ethanol
CID 87285415
2-[2-[2-[2-[2-(2-oct-1-enoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 72996883

Frequently Asked Questions

What is the IUPAC name of 1-butoxyheptadec-1-ene?
The IUPAC name of 1-butoxyheptadec-1-ene (CID 173032025) is 1-butoxyheptadec-1-ene.
What is the SMILES notation for 1-butoxyheptadec-1-ene?
The canonical SMILES for 1-butoxyheptadec-1-ene is CCCCCCCCCCCCCCCC=COCCCC.
What is the InChIKey of 1-butoxyheptadec-1-ene?
The InChIKey is FPQFDQARUFVFHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42O/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-21-22-20-6-4-2/h19,21H,3-18,20H2,1-2H3.
What are the key properties of 1-butoxyheptadec-1-ene?
1-butoxyheptadec-1-ene has a molecular weight of 310.57 g/mol, XLogP of 7.80, 18 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxyheptadec-1-ene is sourced from PubChem (CID 173032025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).