6-ethylhexadec-4-yne-3,3-diol

C18H34O2 — CID 150228987

IUPAC6-ethylhexadec-4-yne-3,3-diol
SMILESCCCCCCCCCCC(C#CC(O)(O)CC)CC
InChIInChI=1S/C18H34O2/c1-4-7-8-9-10-11-12-13-14-17(5-2)15-16-18(19,20)6-3/h17,19-20H,4-14H2,1-3H3
InChIKeyFVBLOXPYVJBORO-UHFFFAOYSA-N
MW282.47 g/mol
LogP4.64
Rot. Bonds11

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

6-ethylhexadec-4-yne-3,3-diol (PubChem CID 150228987) has the molecular formula C18H34O2 and a molecular weight of 282.47 g/mol. Its IUPAC name is 6-ethylhexadec-4-yne-3,3-diol.

Molecular Properties

Compound Name6-ethylhexadec-4-yne-3,3-diol
PubChem CID150228987
Molecular FormulaC18H34O2
Molecular Weight282.47 g/mol
Exact Mass282.26
IUPAC Name6-ethylhexadec-4-yne-3,3-diol
SMILESCCCCCCCCCCC(C#CC(O)(O)CC)CC
InChIInChI=1S/C18H34O2/c1-4-7-8-9-10-11-12-13-14-17(5-2)15-16-18(19,20)6-3/h17,19-20H,4-14H2,1-3H3
InChIKeyFVBLOXPYVJBORO-UHFFFAOYSA-N
XLogP4.64
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.47
LogP ≤ 54.64
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

2,7,10,15,18,23-Hexamethyltetracosa-11,13-diyne-10,15-diol
CID 21432639
5,5,6-Trimethyltridec-3-yne-2,2-diol
CID 87174978
4-Ethylhexadec-1-yn-1-ol
CID 87200075
3-Decan-2-yltetradec-1-yn-1-ol
CID 87312463
6,9-Diethyl-3,12-dimethyltetradec-7-yne-6,9-diol
CID 87433807
2,4,7,9-Tetramethylicosa-5,15-diyne-4,7-diol
CID 87658422
2,9-Dimethyl-4,7-bis(2-methylpropyl)dec-5-yne-4,7-diol
CID 102249512
5,14-Diethyl-8,11-dimethyloctadec-9-yne-8,11-diol
CID 102249514
6,6,7-Triethyldodec-4-yne-3,3-diol
CID 140370120
3-Decyltetradec-1-yn-1-ol
CID 140555038
3-Hexadecyldocos-1-yn-1-ol
CID 145808493
3-Octyldodec-1-yn-1-ol
CID 146459716

Frequently Asked Questions

What is the IUPAC name of 6-ethylhexadec-4-yne-3,3-diol?
The IUPAC name of 6-ethylhexadec-4-yne-3,3-diol (CID 150228987) is 6-ethylhexadec-4-yne-3,3-diol.
What is the SMILES notation for 6-ethylhexadec-4-yne-3,3-diol?
The canonical SMILES for 6-ethylhexadec-4-yne-3,3-diol is CCCCCCCCCCC(C#CC(O)(O)CC)CC.
What is the InChIKey of 6-ethylhexadec-4-yne-3,3-diol?
The InChIKey is FVBLOXPYVJBORO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O2/c1-4-7-8-9-10-11-12-13-14-17(5-2)15-16-18(19,20)6-3/h17,19-20H,4-14H2,1-3H3.
What are the key properties of 6-ethylhexadec-4-yne-3,3-diol?
6-ethylhexadec-4-yne-3,3-diol has a molecular weight of 282.47 g/mol, XLogP of 4.64, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethylhexadec-4-yne-3,3-diol is sourced from PubChem (CID 150228987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).