1-propan-2-yloxyoctadecane

C21H44O — CID 14026380

IUPAC1-propan-2-yloxyoctadecane
SMILESCCCCCCCCCCCCCCCCCCOC(C)C
InChIInChI=1S/C21H44O/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-21(2)3/h21H,4-20H2,1-3H3
InChIKeyDCZWEVHGJXFVJU-UHFFFAOYSA-N
MW312.58 g/mol
LogP7.67
Rot. Bonds18

About 1-propan-2-yloxyoctadecane

1-propan-2-yloxyoctadecane (PubChem CID 14026380) has the molecular formula C21H44O and a molecular weight of 312.58 g/mol. Its IUPAC name is 1-propan-2-yloxyoctadecane.

Molecular Properties

Compound Name1-propan-2-yloxyoctadecane
PubChem CID14026380
Molecular FormulaC21H44O
Molecular Weight312.58 g/mol
Exact Mass312.34
IUPAC Name1-propan-2-yloxyoctadecane
SMILESCCCCCCCCCCCCCCCCCCOC(C)C
InChIInChI=1S/C21H44O/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-21(2)3/h21H,4-20H2,1-3H3
InChIKeyDCZWEVHGJXFVJU-UHFFFAOYSA-N
XLogP7.67
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds18
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.58
LogP ≤ 57.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-propan-2-yloxyoctadecane?
The IUPAC name of 1-propan-2-yloxyoctadecane (CID 14026380) is 1-propan-2-yloxyoctadecane.
What is the SMILES notation for 1-propan-2-yloxyoctadecane?
The canonical SMILES for 1-propan-2-yloxyoctadecane is CCCCCCCCCCCCCCCCCCOC(C)C.
What is the InChIKey of 1-propan-2-yloxyoctadecane?
The InChIKey is DCZWEVHGJXFVJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H44O/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-21(2)3/h21H,4-20H2,1-3H3.
What are the key properties of 1-propan-2-yloxyoctadecane?
1-propan-2-yloxyoctadecane has a molecular weight of 312.58 g/mol, XLogP of 7.67, 18 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yloxyoctadecane is sourced from PubChem (CID 14026380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).