1-heptoxyheptane

C14H30O — CID 12392

IUPAC1-heptoxyheptane
SMILESCCCCCCCOCCCCCCC
InChIInChI=1S/C14H30O/c1-3-5-7-9-11-13-15-14-12-10-8-6-4-2/h3-14H2,1-2H3
InChIKeyUJEGHEMJVNQWOJ-UHFFFAOYSA-N
MW214.39 g/mol
LogP4.94
Rot. Bonds12

About 1-heptoxyheptane

1-heptoxyheptane (PubChem CID 12392) has the molecular formula C14H30O and a molecular weight of 214.39 g/mol. Its IUPAC name is 1-heptoxyheptane.

Molecular Properties

Compound Name1-heptoxyheptane
PubChem CID12392
Molecular FormulaC14H30O
Molecular Weight214.39 g/mol
Exact Mass214.23
IUPAC Name1-heptoxyheptane
SMILESCCCCCCCOCCCCCCC
InChIInChI=1S/C14H30O/c1-3-5-7-9-11-13-15-14-12-10-8-6-4-2/h3-14H2,1-2H3
InChIKeyUJEGHEMJVNQWOJ-UHFFFAOYSA-N
XLogP4.94
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.39
LogP ≤ 54.94
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-heptoxyheptane?
The IUPAC name of 1-heptoxyheptane (CID 12392) is 1-heptoxyheptane.
What is the SMILES notation for 1-heptoxyheptane?
The canonical SMILES for 1-heptoxyheptane is CCCCCCCOCCCCCCC.
What is the InChIKey of 1-heptoxyheptane?
The InChIKey is UJEGHEMJVNQWOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30O/c1-3-5-7-9-11-13-15-14-12-10-8-6-4-2/h3-14H2,1-2H3.
What are the key properties of 1-heptoxyheptane?
1-heptoxyheptane has a molecular weight of 214.39 g/mol, XLogP of 4.94, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptoxyheptane is sourced from PubChem (CID 12392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).