6-ethyloctadec-4-yne-3,3-diol

C20H38O2 — CID 150851053

IUPAC6-ethyloctadec-4-yne-3,3-diol
SMILESCCCCCCCCCCCCC(C#CC(O)(O)CC)CC
InChIInChI=1S/C20H38O2/c1-4-7-8-9-10-11-12-13-14-15-16-19(5-2)17-18-20(21,22)6-3/h19,21-22H,4-16H2,1-3H3
InChIKeyKQAQXKYJKPPLSC-UHFFFAOYSA-N
MW310.52 g/mol
LogP5.42
Rot. Bonds13

About 6-ethyloctadec-4-yne-3,3-diol

6-ethyloctadec-4-yne-3,3-diol (PubChem CID 150851053) has the molecular formula C20H38O2 and a molecular weight of 310.52 g/mol. Its IUPAC name is 6-ethyloctadec-4-yne-3,3-diol.

Molecular Properties

Compound Name6-ethyloctadec-4-yne-3,3-diol
PubChem CID150851053
Molecular FormulaC20H38O2
Molecular Weight310.52 g/mol
Exact Mass310.29
IUPAC Name6-ethyloctadec-4-yne-3,3-diol
SMILESCCCCCCCCCCCCC(C#CC(O)(O)CC)CC
InChIInChI=1S/C20H38O2/c1-4-7-8-9-10-11-12-13-14-15-16-19(5-2)17-18-20(21,22)6-3/h19,21-22H,4-16H2,1-3H3
InChIKeyKQAQXKYJKPPLSC-UHFFFAOYSA-N
XLogP5.42
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.52
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

7-ethylpentadeca-1,8-diyne
CID 91350029
4-ethylundecane-3,3-diol
CID 156789030
2-octadecylicosanenitrile
CID 89491101
2-octyldodecanenitrile
CID 87721815
3-ethyl-4-pentyldodecan-3-ol
CID 91804160
1-bromo-3-ethylhept-1-yne
CID 170897896
(4S)-1,1,1-trifluoronon-2-yn-4-ol
CID 10535800
decane;dodecane-1,1-diol
CID 162011285
tetradecane-1,1-diol;tridecane-1,1-diol
CID 87487679
heptane-1,1-diol;hexane-1,1-diol
CID 161393558
nonacosane-1,1-diol
CID 23066924
1,1,1-trifluoro-4-methyldec-2-yne
CID 89106520

Frequently Asked Questions

What is the IUPAC name of 6-ethyloctadec-4-yne-3,3-diol?
The IUPAC name of 6-ethyloctadec-4-yne-3,3-diol (CID 150851053) is 6-ethyloctadec-4-yne-3,3-diol.
What is the SMILES notation for 6-ethyloctadec-4-yne-3,3-diol?
The canonical SMILES for 6-ethyloctadec-4-yne-3,3-diol is CCCCCCCCCCCCC(C#CC(O)(O)CC)CC.
What is the InChIKey of 6-ethyloctadec-4-yne-3,3-diol?
The InChIKey is KQAQXKYJKPPLSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O2/c1-4-7-8-9-10-11-12-13-14-15-16-19(5-2)17-18-20(21,22)6-3/h19,21-22H,4-16H2,1-3H3.
What are the key properties of 6-ethyloctadec-4-yne-3,3-diol?
6-ethyloctadec-4-yne-3,3-diol has a molecular weight of 310.52 g/mol, XLogP of 5.42, 13 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyloctadec-4-yne-3,3-diol is sourced from PubChem (CID 150851053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).