3-methylheptane;octane

C16H36 — CID 144782281

IUPAC3-methylheptane;octane
SMILESCCCCC(C)CC.CCCCCCCC
InChIInChI=1S/2C8H18/c1-4-6-7-8(3)5-2;1-3-5-7-8-6-4-2/h8H,4-7H2,1-3H3;3-8H2,1-2H3
InChIKeyRUIKHFPPKWYREY-UHFFFAOYSA-N
MW228.46 g/mol
LogP6.59
Rot. Bonds9

About 3-methylheptane;octane

3-methylheptane;octane (PubChem CID 144782281) has the molecular formula C16H36 and a molecular weight of 228.46 g/mol. Its IUPAC name is 3-methylheptane;octane.

Molecular Properties

Compound Name3-methylheptane;octane
PubChem CID144782281
Molecular FormulaC16H36
Molecular Weight228.46 g/mol
Exact Mass228.28
IUPAC Name3-methylheptane;octane
SMILESCCCCC(C)CC.CCCCCCCC
InChIInChI=1S/2C8H18/c1-4-6-7-8(3)5-2;1-3-5-7-8-6-4-2/h8H,4-7H2,1-3H3;3-8H2,1-2H3
InChIKeyRUIKHFPPKWYREY-UHFFFAOYSA-N
XLogP6.59
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500228.46
LogP ≤ 56.59
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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Related Compounds

hexane;3-methylnonane
CID 173294071
(3R)-3-methylhexacosane
CID 134824557
(3R)-3-methyloctadecane
CID 98094048
3-methyldodecane
CID 28469
(3R)-3-methyltetracosane
CID 162842417
3,17-dimethylheptatriacontane
CID 6431061
3,13-dimethyltritriacontane
CID 6431058
3,13,19-trimethylheptatriacontane
CID 172565400
3,17-dimethylhentriacontane
CID 6431060
(3R,11S)-3,11-dimethyltricosane
CID 163011810
methane;3-methyltridecane
CID 161019087
3,11-dimethylpentadecane
CID 58340720

Frequently Asked Questions

What is the IUPAC name of 3-methylheptane;octane?
The IUPAC name of 3-methylheptane;octane (CID 144782281) is 3-methylheptane;octane.
What is the SMILES notation for 3-methylheptane;octane?
The canonical SMILES for 3-methylheptane;octane is CCCCC(C)CC.CCCCCCCC.
What is the InChIKey of 3-methylheptane;octane?
The InChIKey is RUIKHFPPKWYREY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H18/c1-4-6-7-8(3)5-2;1-3-5-7-8-6-4-2/h8H,4-7H2,1-3H3;3-8H2,1-2H3.
What are the key properties of 3-methylheptane;octane?
3-methylheptane;octane has a molecular weight of 228.46 g/mol, XLogP of 6.59, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylheptane;octane is sourced from PubChem (CID 144782281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).