1-(3-methylbutoxy)octane

C13H28O — CID 22172573

IUPAC1-(3-methylbutoxy)octane
SMILESCCCCCCCCOCCC(C)C
InChIInChI=1S/C13H28O/c1-4-5-6-7-8-9-11-14-12-10-13(2)3/h13H,4-12H2,1-3H3
InChIKeyCDXJLTUAWFHXNY-UHFFFAOYSA-N
MW200.37 g/mol
LogP4.41
Rot. Bonds10

About 1-(3-methylbutoxy)octane

1-(3-methylbutoxy)octane (PubChem CID 22172573) has the molecular formula C13H28O and a molecular weight of 200.37 g/mol. Its IUPAC name is 1-(3-methylbutoxy)octane.

Molecular Properties

Compound Name1-(3-methylbutoxy)octane
PubChem CID22172573
Molecular FormulaC13H28O
Molecular Weight200.37 g/mol
Exact Mass200.21
IUPAC Name1-(3-methylbutoxy)octane
SMILESCCCCCCCCOCCC(C)C
InChIInChI=1S/C13H28O/c1-4-5-6-7-8-9-11-14-12-10-13(2)3/h13H,4-12H2,1-3H3
InChIKeyCDXJLTUAWFHXNY-UHFFFAOYSA-N
XLogP4.41
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 ≤ 54.41
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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Related Compounds

Decane, 1-methoxy-
CID 23716
Heptane, 1,1'-oxybis-
CID 12392
1-Methoxyoctane
CID 70247
Dodecane, 1-methoxy-
CID 77032
2H-Pyran, 3-heptyltetrahydro-
CID 68443944
Heptane, 1-ethoxy-
CID 519677
Cetyl Dimethylbutyl Ether
CID 9883836
Diisononyl Ether
CID 13603457
1-Ethoxyoctane
CID 94664
1-Ethoxydodecane
CID 96386
Decyl ethyl ether
CID 109644
1-Methoxynonane
CID 522469

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylbutoxy)octane?
The IUPAC name of 1-(3-methylbutoxy)octane (CID 22172573) is 1-(3-methylbutoxy)octane.
What is the SMILES notation for 1-(3-methylbutoxy)octane?
The canonical SMILES for 1-(3-methylbutoxy)octane is CCCCCCCCOCCC(C)C.
What is the InChIKey of 1-(3-methylbutoxy)octane?
The InChIKey is CDXJLTUAWFHXNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28O/c1-4-5-6-7-8-9-11-14-12-10-13(2)3/h13H,4-12H2,1-3H3.
What are the key properties of 1-(3-methylbutoxy)octane?
1-(3-methylbutoxy)octane has a molecular weight of 200.37 g/mol, XLogP of 4.41, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylbutoxy)octane is sourced from PubChem (CID 22172573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).