3-ethyl-2-(3-ethyloctadec-1-en-2-yloxy)octadec-1-ene

C40H78O — CID 21453040

IUPAC3-ethyl-2-(3-ethyloctadec-1-en-2-yloxy)octadec-1-ene
SMILESC=C(OC(=C)C(CC)CCCCCCCCCCCCCCC)C(CC)CCCCCCCCCCCCCCC
InChIInChI=1S/C40H78O/c1-7-11-13-15-17-19-21-23-25-27-29-31-33-35-39(9-3)37(5)41-38(6)40(10-4)36-34-32-30-28-26-24-22-20-18-16-14-12-8-2/h39-40H,5-36H2,1-4H3
InChIKeyRTJHBIRTKWAJBB-UHFFFAOYSA-N
MW575.06 g/mol
LogP15.05
Rot. Bonds34

About 3-ethyl-2-(3-ethyloctadec-1-en-2-yloxy)octadec-1-ene

3-ethyl-2-(3-ethyloctadec-1-en-2-yloxy)octadec-1-ene (PubChem CID 21453040) has the molecular formula C40H78O and a molecular weight of 575.06 g/mol. Its IUPAC name is 3-ethyl-2-(3-ethyloctadec-1-en-2-yloxy)octadec-1-ene.

Molecular Properties

Compound Name3-ethyl-2-(3-ethyloctadec-1-en-2-yloxy)octadec-1-ene
PubChem CID21453040
Molecular FormulaC40H78O
Molecular Weight575.06 g/mol
Exact Mass574.61
IUPAC Name3-ethyl-2-(3-ethyloctadec-1-en-2-yloxy)octadec-1-ene
SMILESC=C(OC(=C)C(CC)CCCCCCCCCCCCCCC)C(CC)CCCCCCCCCCCCCCC
InChIInChI=1S/C40H78O/c1-7-11-13-15-17-19-21-23-25-27-29-31-33-35-39(9-3)37(5)41-38(6)40(10-4)36-34-32-30-28-26-24-22-20-18-16-14-12-8-2/h39-40H,5-36H2,1-4H3
InChIKeyRTJHBIRTKWAJBB-UHFFFAOYSA-N
XLogP15.05
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds34
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.06
LogP ≤ 515.05
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 3-ethyl-2-(3-ethyloctadec-1-en-2-yloxy)octadec-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

trans-3-Hexyl-2-methylene-4-tridecyloxetane
CID 86289021
6-Fluoro-3,4,6-trimethyl-2-[(2-methylpropan-2-yl)oxy]dec-1-ene
CID 174318861
7-Ethenyl-1-[(2-methylpropan-2-yl)oxy]decane
CID 14622045
1-Octadecoxyethenylcyclohexane
CID 17888800
16-Methyl-2-(16-methylheptadec-1-en-2-yloxy)heptadec-1-ene
CID 18517299
2-Octadec-1-en-2-yloxyoctadec-1-ene
CID 18958449
2-Triacont-1-en-2-yloxytriacont-1-ene
CID 18963163
2-Nonadec-1-en-2-yloxynonadec-1-ene
CID 19091116
2-Icos-1-en-2-yloxyicos-1-ene
CID 19387431
3-[2-(3-Ethenyl-2-methylundecan-2-yl)oxypropan-2-yl]undec-1-ene
CID 19429088
2-Dotriacont-1-en-2-yloxydotriacont-1-ene
CID 19866042
2-Tricos-1-en-2-yloxytricos-1-ene
CID 19992653

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-(3-ethyloctadec-1-en-2-yloxy)octadec-1-ene?
The IUPAC name of 3-ethyl-2-(3-ethyloctadec-1-en-2-yloxy)octadec-1-ene (CID 21453040) is 3-ethyl-2-(3-ethyloctadec-1-en-2-yloxy)octadec-1-ene.
What is the SMILES notation for 3-ethyl-2-(3-ethyloctadec-1-en-2-yloxy)octadec-1-ene?
The canonical SMILES for 3-ethyl-2-(3-ethyloctadec-1-en-2-yloxy)octadec-1-ene is C=C(OC(=C)C(CC)CCCCCCCCCCCCCCC)C(CC)CCCCCCCCCCCCCCC.
What is the InChIKey of 3-ethyl-2-(3-ethyloctadec-1-en-2-yloxy)octadec-1-ene?
The InChIKey is RTJHBIRTKWAJBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H78O/c1-7-11-13-15-17-19-21-23-25-27-29-31-33-35-39(9-3)37(5)41-38(6)40(10-4)36-34-32-30-28-26-24-22-20-18-16-14-12-8-2/h39-40H,5-36H2,1-4H3.
What are the key properties of 3-ethyl-2-(3-ethyloctadec-1-en-2-yloxy)octadec-1-ene?
3-ethyl-2-(3-ethyloctadec-1-en-2-yloxy)octadec-1-ene has a molecular weight of 575.06 g/mol, XLogP of 15.05, 34 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-(3-ethyloctadec-1-en-2-yloxy)octadec-1-ene is sourced from PubChem (CID 21453040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).