1-propoxyheptane

C10H22O — CID 529186

IUPAC1-propoxyheptane
SMILESCCCCCCCOCCC
InChIInChI=1S/C10H22O/c1-3-5-6-7-8-10-11-9-4-2/h3-10H2,1-2H3
InChIKeyDOYXDCAHTUMXDF-UHFFFAOYSA-N
MW158.28 g/mol
LogP3.38
Rot. Bonds8

About 1-propoxyheptane

1-propoxyheptane (PubChem CID 529186) has the molecular formula C10H22O and a molecular weight of 158.28 g/mol. Its IUPAC name is 1-propoxyheptane.

Molecular Properties

Compound Name1-propoxyheptane
PubChem CID529186
Molecular FormulaC10H22O
Molecular Weight158.28 g/mol
Exact Mass158.17
IUPAC Name1-propoxyheptane
SMILESCCCCCCCOCCC
InChIInChI=1S/C10H22O/c1-3-5-6-7-8-10-11-9-4-2/h3-10H2,1-2H3
InChIKeyDOYXDCAHTUMXDF-UHFFFAOYSA-N
XLogP3.38
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.28
LogP ≤ 53.38
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-propoxyheptane?
The IUPAC name of 1-propoxyheptane (CID 529186) is 1-propoxyheptane.
What is the SMILES notation for 1-propoxyheptane?
The canonical SMILES for 1-propoxyheptane is CCCCCCCOCCC.
What is the InChIKey of 1-propoxyheptane?
The InChIKey is DOYXDCAHTUMXDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22O/c1-3-5-6-7-8-10-11-9-4-2/h3-10H2,1-2H3.
What are the key properties of 1-propoxyheptane?
1-propoxyheptane has a molecular weight of 158.28 g/mol, XLogP of 3.38, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propoxyheptane is sourced from PubChem (CID 529186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).