3-methyloctane

C9H20 — CID 16664

IUPAC3-methyloctane
SMILESCCCCCC(C)CC
InChIInChI=1S/C9H20/c1-4-6-7-8-9(3)5-2/h9H,4-8H2,1-3H3
InChIKeySEEOMASXHIJCDV-UHFFFAOYSA-N
MW128.26 g/mol
LogP3.61
Rot. Bonds5

About 3-methyloctane

3-methyloctane (PubChem CID 16664) has the molecular formula C9H20 and a molecular weight of 128.26 g/mol. Its IUPAC name is 3-methyloctane.

Molecular Properties

Compound Name3-methyloctane
PubChem CID16664
Molecular FormulaC9H20
Molecular Weight128.26 g/mol
Exact Mass128.16
IUPAC Name3-methyloctane
SMILESCCCCCC(C)CC
InChIInChI=1S/C9H20/c1-4-6-7-8-9(3)5-2/h9H,4-8H2,1-3H3
InChIKeySEEOMASXHIJCDV-UHFFFAOYSA-N
XLogP3.61
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.26
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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-methyloctane?
The IUPAC name of 3-methyloctane (CID 16664) is 3-methyloctane.
What is the SMILES notation for 3-methyloctane?
The canonical SMILES for 3-methyloctane is CCCCCC(C)CC.
What is the InChIKey of 3-methyloctane?
The InChIKey is SEEOMASXHIJCDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20/c1-4-6-7-8-9(3)5-2/h9H,4-8H2,1-3H3.
What are the key properties of 3-methyloctane?
3-methyloctane has a molecular weight of 128.26 g/mol, XLogP of 3.61, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyloctane is sourced from PubChem (CID 16664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).