3-methyl-2-(3-methylicos-1-en-2-yloxy)icos-1-ene

C42H82O — CID 21453039

IUPAC3-methyl-2-(3-methylicos-1-en-2-yloxy)icos-1-ene
SMILESC=C(OC(=C)C(C)CCCCCCCCCCCCCCCCC)C(C)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C42H82O/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39(3)41(5)43-42(6)40(4)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2/h39-40H,5-38H2,1-4H3
InChIKeyRZLFDAHATSREOR-UHFFFAOYSA-N
MW603.12 g/mol
LogP15.83
Rot. Bonds36

About 3-methyl-2-(3-methylicos-1-en-2-yloxy)icos-1-ene

3-methyl-2-(3-methylicos-1-en-2-yloxy)icos-1-ene (PubChem CID 21453039) has the molecular formula C42H82O and a molecular weight of 603.12 g/mol. Its IUPAC name is 3-methyl-2-(3-methylicos-1-en-2-yloxy)icos-1-ene.

Molecular Properties

Compound Name3-methyl-2-(3-methylicos-1-en-2-yloxy)icos-1-ene
PubChem CID21453039
Molecular FormulaC42H82O
Molecular Weight603.12 g/mol
Exact Mass602.64
IUPAC Name3-methyl-2-(3-methylicos-1-en-2-yloxy)icos-1-ene
SMILESC=C(OC(=C)C(C)CCCCCCCCCCCCCCCCC)C(C)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C42H82O/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39(3)41(5)43-42(6)40(4)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2/h39-40H,5-38H2,1-4H3
InChIKeyRZLFDAHATSREOR-UHFFFAOYSA-N
XLogP15.83
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds36
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.12
LogP ≤ 515.83
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(3-methylicos-1-en-2-yloxy)icos-1-ene?
The IUPAC name of 3-methyl-2-(3-methylicos-1-en-2-yloxy)icos-1-ene (CID 21453039) is 3-methyl-2-(3-methylicos-1-en-2-yloxy)icos-1-ene.
What is the SMILES notation for 3-methyl-2-(3-methylicos-1-en-2-yloxy)icos-1-ene?
The canonical SMILES for 3-methyl-2-(3-methylicos-1-en-2-yloxy)icos-1-ene is C=C(OC(=C)C(C)CCCCCCCCCCCCCCCCC)C(C)CCCCCCCCCCCCCCCCC.
What is the InChIKey of 3-methyl-2-(3-methylicos-1-en-2-yloxy)icos-1-ene?
The InChIKey is RZLFDAHATSREOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H82O/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39(3)41(5)43-42(6)40(4)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2/h39-40H,5-38H2,1-4H3.
What are the key properties of 3-methyl-2-(3-methylicos-1-en-2-yloxy)icos-1-ene?
3-methyl-2-(3-methylicos-1-en-2-yloxy)icos-1-ene has a molecular weight of 603.12 g/mol, XLogP of 15.83, 36 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(3-methylicos-1-en-2-yloxy)icos-1-ene is sourced from PubChem (CID 21453039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).