3-icos-1-en-3-yloxyicos-1-ene

C40H78O — CID 21298427

IUPAC3-icos-1-en-3-yloxyicos-1-ene
SMILESC=CC(CCCCCCCCCCCCCCCCC)OC(C=C)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C40H78O/c1-5-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39(7-3)41-40(8-4)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-6-2/h7-8,39-40H,3-6,9-38H2,1-2H3
InChIKeyBZTPVAMXVNRZGY-UHFFFAOYSA-N
MW575.06 g/mol
LogP14.64
Rot. Bonds36

About 3-icos-1-en-3-yloxyicos-1-ene

3-icos-1-en-3-yloxyicos-1-ene (PubChem CID 21298427) has the molecular formula C40H78O and a molecular weight of 575.06 g/mol. Its IUPAC name is 3-icos-1-en-3-yloxyicos-1-ene.

Molecular Properties

Compound Name3-icos-1-en-3-yloxyicos-1-ene
PubChem CID21298427
Molecular FormulaC40H78O
Molecular Weight575.06 g/mol
Exact Mass574.61
IUPAC Name3-icos-1-en-3-yloxyicos-1-ene
SMILESC=CC(CCCCCCCCCCCCCCCCC)OC(C=C)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C40H78O/c1-5-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39(7-3)41-40(8-4)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-6-2/h7-8,39-40H,3-6,9-38H2,1-2H3
InChIKeyBZTPVAMXVNRZGY-UHFFFAOYSA-N
XLogP14.64
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds36
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.06
LogP ≤ 514.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-icos-1-en-3-yloxyicos-1-ene?
The IUPAC name of 3-icos-1-en-3-yloxyicos-1-ene (CID 21298427) is 3-icos-1-en-3-yloxyicos-1-ene.
What is the SMILES notation for 3-icos-1-en-3-yloxyicos-1-ene?
The canonical SMILES for 3-icos-1-en-3-yloxyicos-1-ene is C=CC(CCCCCCCCCCCCCCCCC)OC(C=C)CCCCCCCCCCCCCCCCC.
What is the InChIKey of 3-icos-1-en-3-yloxyicos-1-ene?
The InChIKey is BZTPVAMXVNRZGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H78O/c1-5-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39(7-3)41-40(8-4)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-6-2/h7-8,39-40H,3-6,9-38H2,1-2H3.
What are the key properties of 3-icos-1-en-3-yloxyicos-1-ene?
3-icos-1-en-3-yloxyicos-1-ene has a molecular weight of 575.06 g/mol, XLogP of 14.64, 36 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-icos-1-en-3-yloxyicos-1-ene is sourced from PubChem (CID 21298427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).