3-deuteriooct-1-en-3-ol

C8H16O — CID 91592547

IUPAC3-deuteriooct-1-en-3-ol
SMILES[2H]C(O)(C=C)CCCCC
InChIInChI=1S/C8H16O/c1-3-5-6-7-8(9)4-2/h4,8-9H,2-3,5-7H2,1H3/i8D
InChIKeyVSMOENVRRABVKN-BNEYPBHNSA-N
MW129.22 g/mol
LogP2.11
Rot. Bonds5

About 3-deuteriooct-1-en-3-ol

3-deuteriooct-1-en-3-ol (PubChem CID 91592547) has the molecular formula C8H16O and a molecular weight of 129.22 g/mol. Its IUPAC name is 3-deuteriooct-1-en-3-ol.

Molecular Properties

Compound Name3-deuteriooct-1-en-3-ol
PubChem CID91592547
Molecular FormulaC8H16O
Molecular Weight129.22 g/mol
Exact Mass129.13
IUPAC Name3-deuteriooct-1-en-3-ol
SMILES[2H]C(O)(C=C)CCCCC
InChIInChI=1S/C8H16O/c1-3-5-6-7-8(9)4-2/h4,8-9H,2-3,5-7H2,1H3/i8D
InChIKeyVSMOENVRRABVKN-BNEYPBHNSA-N
XLogP2.11
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.22
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

undec-1-en-3-ol
CID 3015762
(3R)-dec-1-en-3-ol
CID 12619485
heptadec-1-en-3-ol
CID 11858939
(3R,5S)-3-methyldec-1-en-5-ol
CID 135060658
(3S,4R)-3-methylundec-1-en-4-ol
CID 10986975
(4R)-dodec-1-en-4-ol
CID 11074077
ethenol;hexane
CID 22706833
nonadec-18-en-7-ol
CID 54362965
(9S)-heptadec-1-en-9-ol
CID 86644250
icosan-6-ol
CID 19931277
hexatriacontan-17-ol
CID 3020851
octacosan-10-ol
CID 22568705

Frequently Asked Questions

What is the IUPAC name of 3-deuteriooct-1-en-3-ol?
The IUPAC name of 3-deuteriooct-1-en-3-ol (CID 91592547) is 3-deuteriooct-1-en-3-ol.
What is the SMILES notation for 3-deuteriooct-1-en-3-ol?
The canonical SMILES for 3-deuteriooct-1-en-3-ol is [2H]C(O)(C=C)CCCCC.
What is the InChIKey of 3-deuteriooct-1-en-3-ol?
The InChIKey is VSMOENVRRABVKN-BNEYPBHNSA-N. The full InChI is InChI=1S/C8H16O/c1-3-5-6-7-8(9)4-2/h4,8-9H,2-3,5-7H2,1H3/i8D.
What are the key properties of 3-deuteriooct-1-en-3-ol?
3-deuteriooct-1-en-3-ol has a molecular weight of 129.22 g/mol, XLogP of 2.11, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-deuteriooct-1-en-3-ol is sourced from PubChem (CID 91592547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).