2-butoxyheptane

C11H24O — CID 20545598

IUPAC2-butoxyheptane
SMILESCCCCCC(C)OCCCC
InChIInChI=1S/C11H24O/c1-4-6-8-9-11(3)12-10-7-5-2/h11H,4-10H2,1-3H3
InChIKeyROBJIIRYIAVPAV-UHFFFAOYSA-N
MW172.31 g/mol
LogP3.77
Rot. Bonds8

About 2-butoxyheptane

2-butoxyheptane (PubChem CID 20545598) has the molecular formula C11H24O and a molecular weight of 172.31 g/mol. Its IUPAC name is 2-butoxyheptane.

Molecular Properties

Compound Name2-butoxyheptane
PubChem CID20545598
Molecular FormulaC11H24O
Molecular Weight172.31 g/mol
Exact Mass172.18
IUPAC Name2-butoxyheptane
SMILESCCCCCC(C)OCCCC
InChIInChI=1S/C11H24O/c1-4-6-8-9-11(3)12-10-7-5-2/h11H,4-10H2,1-3H3
InChIKeyROBJIIRYIAVPAV-UHFFFAOYSA-N
XLogP3.77
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.31
LogP ≤ 53.77
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-butoxyheptane?
The IUPAC name of 2-butoxyheptane (CID 20545598) is 2-butoxyheptane.
What is the SMILES notation for 2-butoxyheptane?
The canonical SMILES for 2-butoxyheptane is CCCCCC(C)OCCCC.
What is the InChIKey of 2-butoxyheptane?
The InChIKey is ROBJIIRYIAVPAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24O/c1-4-6-8-9-11(3)12-10-7-5-2/h11H,4-10H2,1-3H3.
What are the key properties of 2-butoxyheptane?
2-butoxyheptane has a molecular weight of 172.31 g/mol, XLogP of 3.77, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxyheptane is sourced from PubChem (CID 20545598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).