hexane

C6H13- — CID 90853474

IUPAChexane
SMILESCC[CH-]CCC
InChIInChI=1S/C6H13/c1-3-5-6-4-2/h5H,3-4,6H2,1-2H3/q-1
InChIKeyGJTJURHZDULUNT-UHFFFAOYSA-N
MW85.17 g/mol
LogP2.40
Rot. Bonds3

About hexane

hexane (PubChem CID 90853474) has the molecular formula C6H13- and a molecular weight of 85.17 g/mol. Its IUPAC name is hexane.

Molecular Properties

Compound Namehexane
PubChem CID90853474
Molecular FormulaC6H13-
Molecular Weight85.17 g/mol
Exact Mass85.10
IUPAC Namehexane
SMILESCC[CH-]CCC
InChIInChI=1S/C6H13/c1-3-5-6-4-2/h5H,3-4,6H2,1-2H3/q-1
InChIKeyGJTJURHZDULUNT-UHFFFAOYSA-N
XLogP2.40
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50085.17
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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CID 4146247
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CID 58731078
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CID 59104509
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CID 58683364
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CID 162037301

Frequently Asked Questions

What is the IUPAC name of hexane?
The IUPAC name of hexane (CID 90853474) is hexane.
What is the SMILES notation for hexane?
The canonical SMILES for hexane is CC[CH-]CCC.
What is the InChIKey of hexane?
The InChIKey is GJTJURHZDULUNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13/c1-3-5-6-4-2/h5H,3-4,6H2,1-2H3/q-1.
What are the key properties of hexane?
hexane has a molecular weight of 85.17 g/mol, XLogP of 2.40, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for hexane is sourced from PubChem (CID 90853474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).