3-ethenylideneoct-4-yne-2,7-diol

C10H14O2 — CID 101452650

IUPAC3-ethenylideneoct-4-yne-2,7-diol
SMILESC=C=C(C#CCC(C)O)C(C)O
InChIInChI=1S/C10H14O2/c1-4-10(9(3)12)7-5-6-8(2)11/h8-9,11-12H,1,6H2,2-3H3
InChIKeyXMBRJSMUOHNFDQ-UHFFFAOYSA-N
MW166.22 g/mol
LogP0.85
Rot. Bonds2

About 3-ethenylideneoct-4-yne-2,7-diol

3-ethenylideneoct-4-yne-2,7-diol (PubChem CID 101452650) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is 3-ethenylideneoct-4-yne-2,7-diol.

Molecular Properties

Compound Name3-ethenylideneoct-4-yne-2,7-diol
PubChem CID101452650
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Name3-ethenylideneoct-4-yne-2,7-diol
SMILESC=C=C(C#CCC(C)O)C(C)O
InChIInChI=1S/C10H14O2/c1-4-10(9(3)12)7-5-6-8(2)11/h8-9,11-12H,1,6H2,2-3H3
InChIKeyXMBRJSMUOHNFDQ-UHFFFAOYSA-N
XLogP0.85
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-Methylpenta-3,4-dien-2-ol
CID 12962866
4,6,7-Trimethylocta-4,5-dien-2-yne-1,7-diol
CID 10921119
(5R)-2,4-dimethylhexa-2,3-diene-1,5-diol
CID 15657492
7-Methylocta-5,6-dien-1-yn-4-ol
CID 134884706
2-Methylpent-1-en-4-yn-3-ol
CID 14412169
6-Methyl-1,6-heptadien-4-yn-3-ol
CID 20144474
(3S)-2-methylpent-1-en-4-yn-3-ol
CID 44541138
2,7-Dimethylocta-1,7-dien-4-yne-3,6-diol
CID 46192805
2-Methylhex-1-en-4-yn-3-ol
CID 57075761
(1E,7E)-1,8-diethoxy-2,7-dimethylocta-1,7-dien-4-yne-3,6-diol
CID 89666670
1,8-Diethoxy-2,7-dimethylocta-1,7-dien-4-yne-3,6-diol
CID 123868706
3-Methylnon-1-en-4,8-diyne-3,7-diol
CID 175422954

Frequently Asked Questions

What is the IUPAC name of 3-ethenylideneoct-4-yne-2,7-diol?
The IUPAC name of 3-ethenylideneoct-4-yne-2,7-diol (CID 101452650) is 3-ethenylideneoct-4-yne-2,7-diol.
What is the SMILES notation for 3-ethenylideneoct-4-yne-2,7-diol?
The canonical SMILES for 3-ethenylideneoct-4-yne-2,7-diol is C=C=C(C#CCC(C)O)C(C)O.
What is the InChIKey of 3-ethenylideneoct-4-yne-2,7-diol?
The InChIKey is XMBRJSMUOHNFDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O2/c1-4-10(9(3)12)7-5-6-8(2)11/h8-9,11-12H,1,6H2,2-3H3.
What are the key properties of 3-ethenylideneoct-4-yne-2,7-diol?
3-ethenylideneoct-4-yne-2,7-diol has a molecular weight of 166.22 g/mol, XLogP of 0.85, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethenylideneoct-4-yne-2,7-diol is sourced from PubChem (CID 101452650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).