1-but-1-enoxy-4-methyl-4-propoxytridecane

C21H42O2 — CID 151534100

IUPAC1-but-1-enoxy-4-methyl-4-propoxytridecane
SMILESCCC=COCCCC(C)(CCCCCCCCC)OCCC
InChIInChI=1S/C21H42O2/c1-5-8-10-11-12-13-14-16-21(4,23-18-7-3)17-15-20-22-19-9-6-2/h9,19H,5-8,10-18,20H2,1-4H3
InChIKeyPXCFIMAOGDFZEO-UHFFFAOYSA-N
MW326.56 g/mol
LogP7.03
Rot. Bonds17

About 1-but-1-enoxy-4-methyl-4-propoxytridecane

1-but-1-enoxy-4-methyl-4-propoxytridecane (PubChem CID 151534100) has the molecular formula C21H42O2 and a molecular weight of 326.56 g/mol. Its IUPAC name is 1-but-1-enoxy-4-methyl-4-propoxytridecane.

Molecular Properties

Compound Name1-but-1-enoxy-4-methyl-4-propoxytridecane
PubChem CID151534100
Molecular FormulaC21H42O2
Molecular Weight326.56 g/mol
Exact Mass326.32
IUPAC Name1-but-1-enoxy-4-methyl-4-propoxytridecane
SMILESCCC=COCCCC(C)(CCCCCCCCC)OCCC
InChIInChI=1S/C21H42O2/c1-5-8-10-11-12-13-14-16-21(4,23-18-7-3)17-15-20-22-19-9-6-2/h9,19H,5-8,10-18,20H2,1-4H3
InChIKeyPXCFIMAOGDFZEO-UHFFFAOYSA-N
XLogP7.03
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.56
LogP ≤ 57.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1-but-1-enoxy-4-methyl-4-propoxytridecane?
The IUPAC name of 1-but-1-enoxy-4-methyl-4-propoxytridecane (CID 151534100) is 1-but-1-enoxy-4-methyl-4-propoxytridecane.
What is the SMILES notation for 1-but-1-enoxy-4-methyl-4-propoxytridecane?
The canonical SMILES for 1-but-1-enoxy-4-methyl-4-propoxytridecane is CCC=COCCCC(C)(CCCCCCCCC)OCCC.
What is the InChIKey of 1-but-1-enoxy-4-methyl-4-propoxytridecane?
The InChIKey is PXCFIMAOGDFZEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42O2/c1-5-8-10-11-12-13-14-16-21(4,23-18-7-3)17-15-20-22-19-9-6-2/h9,19H,5-8,10-18,20H2,1-4H3.
What are the key properties of 1-but-1-enoxy-4-methyl-4-propoxytridecane?
1-but-1-enoxy-4-methyl-4-propoxytridecane has a molecular weight of 326.56 g/mol, XLogP of 7.03, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-1-enoxy-4-methyl-4-propoxytridecane is sourced from PubChem (CID 151534100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).