hexane;2-methylpentane

C12H28 — CID 19835603

IUPAChexane;2-methylpentane
SMILESCCCC(C)C.CCCCCC
InChIInChI=1S/2C6H14/c1-4-5-6(2)3;1-3-5-6-4-2/h6H,4-5H2,1-3H3;3-6H2,1-2H3
InChIKeyBNZBILCDCUJDPC-UHFFFAOYSA-N
MW172.36 g/mol
LogP5.03
Rot. Bonds5

About hexane;2-methylpentane

hexane;2-methylpentane (PubChem CID 19835603) has the molecular formula C12H28 and a molecular weight of 172.36 g/mol. Its IUPAC name is hexane;2-methylpentane.

Molecular Properties

Compound Namehexane;2-methylpentane
PubChem CID19835603
Molecular FormulaC12H28
Molecular Weight172.36 g/mol
Exact Mass172.22
IUPAC Namehexane;2-methylpentane
SMILESCCCC(C)C.CCCCCC
InChIInChI=1S/2C6H14/c1-4-5-6(2)3;1-3-5-6-4-2/h6H,4-5H2,1-3H3;3-6H2,1-2H3
InChIKeyBNZBILCDCUJDPC-UHFFFAOYSA-N
XLogP5.03
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500172.36
LogP ≤ 55.03
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

2-methylpentane
CID 7892
ethane;2-methylpentane;pentane;propane
CID 142044971
azane;2-methylpentane
CID 87098569
ethane;2-methylpentane
CID 143713716
azane;2-methylpentane
CID 18347292
2-methylpentane;hydroiodide
CID 160726714
1-fluorotetradecane;2-methylpentane
CID 175589258
λ2-plumbane;2-methylheptane
CID 175297432
mercury;2-methylheptane
CID 175108338
bis(2-methylheptane);propane
CID 158714851
2-methyldecane
CID 23415
2-methylpentaoctacontane
CID 90745672

Frequently Asked Questions

What is the IUPAC name of hexane;2-methylpentane?
The IUPAC name of hexane;2-methylpentane (CID 19835603) is hexane;2-methylpentane.
What is the SMILES notation for hexane;2-methylpentane?
The canonical SMILES for hexane;2-methylpentane is CCCC(C)C.CCCCCC.
What is the InChIKey of hexane;2-methylpentane?
The InChIKey is BNZBILCDCUJDPC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H14/c1-4-5-6(2)3;1-3-5-6-4-2/h6H,4-5H2,1-3H3;3-6H2,1-2H3.
What are the key properties of hexane;2-methylpentane?
hexane;2-methylpentane has a molecular weight of 172.36 g/mol, XLogP of 5.03, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for hexane;2-methylpentane is sourced from PubChem (CID 19835603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).