3-(butoxymethyl)heptane

C12H26O — CID 522064

IUPAC3-(butoxymethyl)heptane
SMILESCCCCOCC(CC)CCCC
InChIInChI=1S/C12H26O/c1-4-7-9-12(6-3)11-13-10-8-5-2/h12H,4-11H2,1-3H3
InChIKeyXIUZCZSOJYCCTG-UHFFFAOYSA-N
MW186.34 g/mol
LogP4.02
Rot. Bonds9

About 3-(butoxymethyl)heptane

3-(butoxymethyl)heptane (PubChem CID 522064) has the molecular formula C12H26O and a molecular weight of 186.34 g/mol. Its IUPAC name is 3-(butoxymethyl)heptane.

Molecular Properties

Compound Name3-(butoxymethyl)heptane
PubChem CID522064
Molecular FormulaC12H26O
Molecular Weight186.34 g/mol
Exact Mass186.20
IUPAC Name3-(butoxymethyl)heptane
SMILESCCCCOCC(CC)CCCC
InChIInChI=1S/C12H26O/c1-4-7-9-12(6-3)11-13-10-8-5-2/h12H,4-11H2,1-3H3
InChIKeyXIUZCZSOJYCCTG-UHFFFAOYSA-N
XLogP4.02
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.34
LogP ≤ 54.02
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 3-(butoxymethyl)heptane?
The IUPAC name of 3-(butoxymethyl)heptane (CID 522064) is 3-(butoxymethyl)heptane.
What is the SMILES notation for 3-(butoxymethyl)heptane?
The canonical SMILES for 3-(butoxymethyl)heptane is CCCCOCC(CC)CCCC.
What is the InChIKey of 3-(butoxymethyl)heptane?
The InChIKey is XIUZCZSOJYCCTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26O/c1-4-7-9-12(6-3)11-13-10-8-5-2/h12H,4-11H2,1-3H3.
What are the key properties of 3-(butoxymethyl)heptane?
3-(butoxymethyl)heptane has a molecular weight of 186.34 g/mol, XLogP of 4.02, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(butoxymethyl)heptane is sourced from PubChem (CID 522064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).