hexadecane;methanol;hydrate

C17H40O2 — CID 87350275

IUPAChexadecane;methanol;hydrate
SMILESCCCCCCCCCCCCCCCC.CO.O
InChIInChI=1S/C16H34.CH4O.H2O/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2;1-2;/h3-16H2,1-2H3;2H,1H3;1H2
InChIKeyUJQPCYVEDJSSKJ-UHFFFAOYSA-N
MW276.50 g/mol
LogP5.27
Rot. Bonds13

About hexadecane;methanol;hydrate

hexadecane;methanol;hydrate (PubChem CID 87350275) has the molecular formula C17H40O2 and a molecular weight of 276.50 g/mol. Its IUPAC name is hexadecane;methanol;hydrate.

Molecular Properties

Compound Namehexadecane;methanol;hydrate
PubChem CID87350275
Molecular FormulaC17H40O2
Molecular Weight276.50 g/mol
Exact Mass276.30
IUPAC Namehexadecane;methanol;hydrate
SMILESCCCCCCCCCCCCCCCC.CO.O
InChIInChI=1S/C16H34.CH4O.H2O/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2;1-2;/h3-16H2,1-2H3;2H,1H3;1H2
InChIKeyUJQPCYVEDJSSKJ-UHFFFAOYSA-N
XLogP5.27
TPSA51.73 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500276.50
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 12535
dictane
CID 19848341
(1,2,3,4,5,6,7,8,9,10,11,12-13C12)dodecane
CID 71309250
dodecane;pentadecane
CID 162065772
hexacosane;octacosane
CID 158944700
bis(decane);hexane
CID 158666782
hexane;tetrahydrate
CID 174107213
decane;heptane
CID 159049036
hexadecane;pentadecane
CID 159687875

Frequently Asked Questions

What is the IUPAC name of hexadecane;methanol;hydrate?
The IUPAC name of hexadecane;methanol;hydrate (CID 87350275) is hexadecane;methanol;hydrate.
What is the SMILES notation for hexadecane;methanol;hydrate?
The canonical SMILES for hexadecane;methanol;hydrate is CCCCCCCCCCCCCCCC.CO.O.
What is the InChIKey of hexadecane;methanol;hydrate?
The InChIKey is UJQPCYVEDJSSKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34.CH4O.H2O/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2;1-2;/h3-16H2,1-2H3;2H,1H3;1H2.
What are the key properties of hexadecane;methanol;hydrate?
hexadecane;methanol;hydrate has a molecular weight of 276.50 g/mol, XLogP of 5.27, 13 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecane;methanol;hydrate is sourced from PubChem (CID 87350275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).