3-henicos-1-en-3-yloxyhenicos-1-ene

C42H82O — CID 21453038

IUPAC3-henicos-1-en-3-yloxyhenicos-1-ene
SMILESC=CC(CCCCCCCCCCCCCCCCCC)OC(C=C)CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C42H82O/c1-5-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41(7-3)43-42(8-4)40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-6-2/h7-8,41-42H,3-6,9-40H2,1-2H3
InChIKeyOJWVAMCEHQPVIM-UHFFFAOYSA-N
MW603.12 g/mol
LogP15.42
Rot. Bonds38

About 3-henicos-1-en-3-yloxyhenicos-1-ene

3-henicos-1-en-3-yloxyhenicos-1-ene (PubChem CID 21453038) has the molecular formula C42H82O and a molecular weight of 603.12 g/mol. Its IUPAC name is 3-henicos-1-en-3-yloxyhenicos-1-ene.

Molecular Properties

Compound Name3-henicos-1-en-3-yloxyhenicos-1-ene
PubChem CID21453038
Molecular FormulaC42H82O
Molecular Weight603.12 g/mol
Exact Mass602.64
IUPAC Name3-henicos-1-en-3-yloxyhenicos-1-ene
SMILESC=CC(CCCCCCCCCCCCCCCCCC)OC(C=C)CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C42H82O/c1-5-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41(7-3)43-42(8-4)40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-6-2/h7-8,41-42H,3-6,9-40H2,1-2H3
InChIKeyOJWVAMCEHQPVIM-UHFFFAOYSA-N
XLogP15.42
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds38
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.12
LogP ≤ 515.42
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-henicos-1-en-3-yloxyhenicos-1-ene?
The IUPAC name of 3-henicos-1-en-3-yloxyhenicos-1-ene (CID 21453038) is 3-henicos-1-en-3-yloxyhenicos-1-ene.
What is the SMILES notation for 3-henicos-1-en-3-yloxyhenicos-1-ene?
The canonical SMILES for 3-henicos-1-en-3-yloxyhenicos-1-ene is C=CC(CCCCCCCCCCCCCCCCCC)OC(C=C)CCCCCCCCCCCCCCCCCC.
What is the InChIKey of 3-henicos-1-en-3-yloxyhenicos-1-ene?
The InChIKey is OJWVAMCEHQPVIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H82O/c1-5-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41(7-3)43-42(8-4)40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-6-2/h7-8,41-42H,3-6,9-40H2,1-2H3.
What are the key properties of 3-henicos-1-en-3-yloxyhenicos-1-ene?
3-henicos-1-en-3-yloxyhenicos-1-ene has a molecular weight of 603.12 g/mol, XLogP of 15.42, 38 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-henicos-1-en-3-yloxyhenicos-1-ene is sourced from PubChem (CID 21453038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).