2-hexoxyheptane

C13H28O — CID 538286

IUPAC2-hexoxyheptane
SMILESCCCCCCOC(C)CCCCC
InChIInChI=1S/C13H28O/c1-4-6-8-10-12-14-13(3)11-9-7-5-2/h13H,4-12H2,1-3H3
InChIKeyNNTTYXXGKJZRMS-UHFFFAOYSA-N
MW200.37 g/mol
LogP4.55
Rot. Bonds10

About 2-hexoxyheptane

2-hexoxyheptane (PubChem CID 538286) has the molecular formula C13H28O and a molecular weight of 200.37 g/mol. Its IUPAC name is 2-hexoxyheptane.

Molecular Properties

Compound Name2-hexoxyheptane
PubChem CID538286
Molecular FormulaC13H28O
Molecular Weight200.37 g/mol
Exact Mass200.21
IUPAC Name2-hexoxyheptane
SMILESCCCCCCOC(C)CCCCC
InChIInChI=1S/C13H28O/c1-4-6-8-10-12-14-13(3)11-9-7-5-2/h13H,4-12H2,1-3H3
InChIKeyNNTTYXXGKJZRMS-UHFFFAOYSA-N
XLogP4.55
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.37
LogP ≤ 54.55
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 2-hexoxyheptane?
The IUPAC name of 2-hexoxyheptane (CID 538286) is 2-hexoxyheptane.
What is the SMILES notation for 2-hexoxyheptane?
The canonical SMILES for 2-hexoxyheptane is CCCCCCOC(C)CCCCC.
What is the InChIKey of 2-hexoxyheptane?
The InChIKey is NNTTYXXGKJZRMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28O/c1-4-6-8-10-12-14-13(3)11-9-7-5-2/h13H,4-12H2,1-3H3.
What are the key properties of 2-hexoxyheptane?
2-hexoxyheptane has a molecular weight of 200.37 g/mol, XLogP of 4.55, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexoxyheptane is sourced from PubChem (CID 538286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).