hexane;3-methylnonane

C16H36 — CID 173294071

IUPAChexane;3-methylnonane
SMILESCCCCCC.CCCCCCC(C)CC
InChIInChI=1S/C10H22.C6H14/c1-4-6-7-8-9-10(3)5-2;1-3-5-6-4-2/h10H,4-9H2,1-3H3;3-6H2,1-2H3
InChIKeyAFNHOFZKDSQQRO-UHFFFAOYSA-N
MW228.46 g/mol
LogP6.59
Rot. Bonds9

About hexane;3-methylnonane

hexane;3-methylnonane (PubChem CID 173294071) has the molecular formula C16H36 and a molecular weight of 228.46 g/mol. Its IUPAC name is hexane;3-methylnonane.

Molecular Properties

Compound Namehexane;3-methylnonane
PubChem CID173294071
Molecular FormulaC16H36
Molecular Weight228.46 g/mol
Exact Mass228.28
IUPAC Namehexane;3-methylnonane
SMILESCCCCCC.CCCCCCC(C)CC
InChIInChI=1S/C10H22.C6H14/c1-4-6-7-8-9-10(3)5-2;1-3-5-6-4-2/h10H,4-9H2,1-3H3;3-6H2,1-2H3
InChIKeyAFNHOFZKDSQQRO-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

(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
azane;3-methylnonane
CID 88699159
3,14-dimethylhexacosane
CID 91515224

Frequently Asked Questions

What is the IUPAC name of hexane;3-methylnonane?
The IUPAC name of hexane;3-methylnonane (CID 173294071) is hexane;3-methylnonane.
What is the SMILES notation for hexane;3-methylnonane?
The canonical SMILES for hexane;3-methylnonane is CCCCCC.CCCCCCC(C)CC.
What is the InChIKey of hexane;3-methylnonane?
The InChIKey is AFNHOFZKDSQQRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22.C6H14/c1-4-6-7-8-9-10(3)5-2;1-3-5-6-4-2/h10H,4-9H2,1-3H3;3-6H2,1-2H3.
What are the key properties of hexane;3-methylnonane?
hexane;3-methylnonane 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 hexane;3-methylnonane is sourced from PubChem (CID 173294071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).