1,1,2,2,3,3,4,4,5-nonadeuteriohexadecan-1-ol

C16H34O — CID 173037672

IUPAC1,1,2,2,3,3,4,4,5-nonadeuteriohexadecan-1-ol
SMILES[2H]C(CCCCCCCCCCC)C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])O
InChIInChI=1S/C16H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h17H,2-16H2,1H3/i12D,13D2,14D2,15D2,16D2
InChIKeyBXWNKGSJHAJOGX-FMDHMSJRSA-N
MW251.50 g/mol
LogP5.46
Rot. Bonds14

About 1,1,2,2,3,3,4,4,5-nonadeuteriohexadecan-1-ol

1,1,2,2,3,3,4,4,5-nonadeuteriohexadecan-1-ol (PubChem CID 173037672) has the molecular formula C16H34O and a molecular weight of 251.50 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4,5-nonadeuteriohexadecan-1-ol.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4,5-nonadeuteriohexadecan-1-ol
PubChem CID173037672
Molecular FormulaC16H34O
Molecular Weight251.50 g/mol
Exact Mass251.32
IUPAC Name1,1,2,2,3,3,4,4,5-nonadeuteriohexadecan-1-ol
SMILES[2H]C(CCCCCCCCCCC)C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])O
InChIInChI=1S/C16H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h17H,2-16H2,1H3/i12D,13D2,14D2,15D2,16D2
InChIKeyBXWNKGSJHAJOGX-FMDHMSJRSA-N
XLogP5.46
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500251.50
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1,1,2,2,3,3,4,4,5-nonadeuteriohexadecan-1-ol with MolForge

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Related Compounds

ethanol;bis(heptane);bis(hexane)
CID 173110983
methanediol;nonane
CID 159588378
ethanol;hexadecane
CID 21185421
2,4-dideuteriononane
CID 172688950
2-deuteriononan-1-amine
CID 10820665
1,1-dideuterio-1-deuteriooxyhexane
CID 122211903
decane;propan-1-ol
CID 157421705
ethanol;heptane;methane
CID 160925089
1,1,2,2,3,3,4,4,5-nonadeuteriohexadecan-1-ol;1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-tetracosadeuterio(1,2-13C2)dodec-1-ene;2,4,5-trideuterio-1-(1,1,2,2,2-pentadeuterioethyl)-3-(trideuteriomethyl)imidazol-3-ium;chloride
CID 173037670
methanol;undecane
CID 161373911
heptahectane
CID 123338944
dopentacontahectane
CID 23391374

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3,4,4,5-nonadeuteriohexadecan-1-ol?
The IUPAC name of 1,1,2,2,3,3,4,4,5-nonadeuteriohexadecan-1-ol (CID 173037672) is 1,1,2,2,3,3,4,4,5-nonadeuteriohexadecan-1-ol.
What is the SMILES notation for 1,1,2,2,3,3,4,4,5-nonadeuteriohexadecan-1-ol?
The canonical SMILES for 1,1,2,2,3,3,4,4,5-nonadeuteriohexadecan-1-ol is [2H]C(CCCCCCCCCCC)C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])O.
What is the InChIKey of 1,1,2,2,3,3,4,4,5-nonadeuteriohexadecan-1-ol?
The InChIKey is BXWNKGSJHAJOGX-FMDHMSJRSA-N. The full InChI is InChI=1S/C16H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h17H,2-16H2,1H3/i12D,13D2,14D2,15D2,16D2.
What are the key properties of 1,1,2,2,3,3,4,4,5-nonadeuteriohexadecan-1-ol?
1,1,2,2,3,3,4,4,5-nonadeuteriohexadecan-1-ol has a molecular weight of 251.50 g/mol, XLogP of 5.46, 14 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,4,4,5-nonadeuteriohexadecan-1-ol is sourced from PubChem (CID 173037672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).