hexadecane

C16H34 — CID 11006

IUPAChexadecane
SMILESCCCCCCCCCCCCCCCC
InChIInChI=1S/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H3
InChIKeyDCAYPVUWAIABOU-UHFFFAOYSA-N
MW226.45 g/mol
LogP6.49
Rot. Bonds13

About hexadecane

hexadecane (PubChem CID 11006) has the molecular formula C16H34 and a molecular weight of 226.45 g/mol. Its IUPAC name is hexadecane.

Molecular Properties

Compound Namehexadecane
PubChem CID11006
Molecular FormulaC16H34
Molecular Weight226.45 g/mol
Exact Mass226.27
IUPAC Namehexadecane
SMILESCCCCCCCCCCCCCCCC
InChIInChI=1S/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H3
InChIKeyDCAYPVUWAIABOU-UHFFFAOYSA-N
XLogP6.49
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds13
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500226.45
LogP ≤ 56.49
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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Frequently Asked Questions

What is the IUPAC name of hexadecane?
The IUPAC name of hexadecane (CID 11006) is hexadecane.
What is the SMILES notation for hexadecane?
The canonical SMILES for hexadecane is CCCCCCCCCCCCCCCC.
What is the InChIKey of hexadecane?
The InChIKey is DCAYPVUWAIABOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H3.
What are the key properties of hexadecane?
hexadecane has a molecular weight of 226.45 g/mol, XLogP of 6.49, 13 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecane is sourced from PubChem (CID 11006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).