hexane;methanol;propan-2-one

C11H28O3 — CID 174562588

IUPAChexane;methanol;propan-2-one
SMILESCC(C)=O.CCCCCC.CO.CO
InChIInChI=1S/C6H14.C3H6O.2CH4O/c1-3-5-6-4-2;1-3(2)4;2*1-2/h3-6H2,1-2H3;1-2H3;2*2H,1H3
InChIKeyVIGPHJQTADTMIX-UHFFFAOYSA-N
MW208.34 g/mol
LogP2.40
Rot. Bonds3

About hexane;methanol;propan-2-one

hexane;methanol;propan-2-one (PubChem CID 174562588) has the molecular formula C11H28O3 and a molecular weight of 208.34 g/mol. Its IUPAC name is hexane;methanol;propan-2-one.

Molecular Properties

Compound Namehexane;methanol;propan-2-one
PubChem CID174562588
Molecular FormulaC11H28O3
Molecular Weight208.34 g/mol
Exact Mass208.20
IUPAC Namehexane;methanol;propan-2-one
SMILESCC(C)=O.CCCCCC.CO.CO
InChIInChI=1S/C6H14.C3H6O.2CH4O/c1-3-5-6-4-2;1-3(2)4;2*1-2/h3-6H2,1-2H3;1-2H3;2*2H,1H3
InChIKeyVIGPHJQTADTMIX-UHFFFAOYSA-N
XLogP2.40
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.34
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of hexane;methanol;propan-2-one?
The IUPAC name of hexane;methanol;propan-2-one (CID 174562588) is hexane;methanol;propan-2-one.
What is the SMILES notation for hexane;methanol;propan-2-one?
The canonical SMILES for hexane;methanol;propan-2-one is CC(C)=O.CCCCCC.CO.CO.
What is the InChIKey of hexane;methanol;propan-2-one?
The InChIKey is VIGPHJQTADTMIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14.C3H6O.2CH4O/c1-3-5-6-4-2;1-3(2)4;2*1-2/h3-6H2,1-2H3;1-2H3;2*2H,1H3.
What are the key properties of hexane;methanol;propan-2-one?
hexane;methanol;propan-2-one has a molecular weight of 208.34 g/mol, XLogP of 2.40, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexane;methanol;propan-2-one is sourced from PubChem (CID 174562588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).