heptane;oxane

C17H36O2 — CID 69042710

IUPACheptane;oxane
SMILESC1CCOCC1.C1CCOCC1.CCCCCCC
InChIInChI=1S/C7H16.2C5H10O/c1-3-5-7-6-4-2;2*1-2-4-6-5-3-1/h3-7H2,1-2H3;2*1-5H2
InChIKeyVNTCAFOJCIRTAM-UHFFFAOYSA-N
MW272.47 g/mol
LogP5.35
Rot. Bonds4

About heptane;oxane

heptane;oxane (PubChem CID 69042710) has the molecular formula C17H36O2 and a molecular weight of 272.47 g/mol. Its IUPAC name is heptane;oxane.

Molecular Properties

Compound Nameheptane;oxane
PubChem CID69042710
Molecular FormulaC17H36O2
Molecular Weight272.47 g/mol
Exact Mass272.27
IUPAC Nameheptane;oxane
SMILESC1CCOCC1.C1CCOCC1.CCCCCCC
InChIInChI=1S/C7H16.2C5H10O/c1-3-5-7-6-4-2;2*1-2-4-6-5-3-1/h3-7H2,1-2H3;2*1-5H2
InChIKeyVNTCAFOJCIRTAM-UHFFFAOYSA-N
XLogP5.35
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500272.47
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 heptane;oxane?
The IUPAC name of heptane;oxane (CID 69042710) is heptane;oxane.
What is the SMILES notation for heptane;oxane?
The canonical SMILES for heptane;oxane is C1CCOCC1.C1CCOCC1.CCCCCCC.
What is the InChIKey of heptane;oxane?
The InChIKey is VNTCAFOJCIRTAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16.2C5H10O/c1-3-5-7-6-4-2;2*1-2-4-6-5-3-1/h3-7H2,1-2H3;2*1-5H2.
What are the key properties of heptane;oxane?
heptane;oxane has a molecular weight of 272.47 g/mol, XLogP of 5.35, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for heptane;oxane is sourced from PubChem (CID 69042710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).