1-methoxy-5-methylhexane

C8H18O — CID 19736995

IUPAC1-methoxy-5-methylhexane
SMILESCOCCCCC(C)C
InChIInChI=1S/C8H18O/c1-8(2)6-4-5-7-9-3/h8H,4-7H2,1-3H3
InChIKeyXMERRGJBBSPNKT-UHFFFAOYSA-N
MW130.23 g/mol
LogP2.46
Rot. Bonds5

About 1-methoxy-5-methylhexane

1-methoxy-5-methylhexane (PubChem CID 19736995) has the molecular formula C8H18O and a molecular weight of 130.23 g/mol. Its IUPAC name is 1-methoxy-5-methylhexane.

Molecular Properties

Compound Name1-methoxy-5-methylhexane
PubChem CID19736995
Molecular FormulaC8H18O
Molecular Weight130.23 g/mol
Exact Mass130.14
IUPAC Name1-methoxy-5-methylhexane
SMILESCOCCCCC(C)C
InChIInChI=1S/C8H18O/c1-8(2)6-4-5-7-9-3/h8H,4-7H2,1-3H3
InChIKeyXMERRGJBBSPNKT-UHFFFAOYSA-N
XLogP2.46
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.23
LogP ≤ 52.46
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-methoxy-5-methylhexane?
The IUPAC name of 1-methoxy-5-methylhexane (CID 19736995) is 1-methoxy-5-methylhexane.
What is the SMILES notation for 1-methoxy-5-methylhexane?
The canonical SMILES for 1-methoxy-5-methylhexane is COCCCCC(C)C.
What is the InChIKey of 1-methoxy-5-methylhexane?
The InChIKey is XMERRGJBBSPNKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O/c1-8(2)6-4-5-7-9-3/h8H,4-7H2,1-3H3.
What are the key properties of 1-methoxy-5-methylhexane?
1-methoxy-5-methylhexane has a molecular weight of 130.23 g/mol, XLogP of 2.46, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-5-methylhexane is sourced from PubChem (CID 19736995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).