3-ethylpent-4-yne-1,3-diol

C7H12O2 — CID 59660057

IUPAC3-ethylpent-4-yne-1,3-diol
SMILESC#CC(O)(CC)CCO
InChIInChI=1S/C7H12O2/c1-3-7(9,4-2)5-6-8/h1,8-9H,4-6H2,2H3
InChIKeyQVXRUSNMIMRWRV-UHFFFAOYSA-N
MW128.17 g/mol
LogP0.14
Rot. Bonds3

About 3-ethylpent-4-yne-1,3-diol

3-ethylpent-4-yne-1,3-diol (PubChem CID 59660057) has the molecular formula C7H12O2 and a molecular weight of 128.17 g/mol. Its IUPAC name is 3-ethylpent-4-yne-1,3-diol.

Molecular Properties

Compound Name3-ethylpent-4-yne-1,3-diol
PubChem CID59660057
Molecular FormulaC7H12O2
Molecular Weight128.17 g/mol
Exact Mass128.08
IUPAC Name3-ethylpent-4-yne-1,3-diol
SMILESC#CC(O)(CC)CCO
InChIInChI=1S/C7H12O2/c1-3-7(9,4-2)5-6-8/h1,8-9H,4-6H2,2H3
InChIKeyQVXRUSNMIMRWRV-UHFFFAOYSA-N
XLogP0.14
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.17
LogP ≤ 50.14
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-ethyl-7-methyloct-7-en-1-yn-3-ol
CID 163496685
3-ethyl-3-methylpent-4-yn-1-ol
CID 174674831
3-ethyl-5-methylhept-1-yn-3-ol
CID 557731
pentane-1,3,3-triol
CID 22001019
3,4-diethylhexane-1,3,4-triol
CID 141316281
3-(chloromethyl)non-1-yn-3-ol
CID 90119781
3,4,4-trimethylhex-1-yn-3-ol
CID 18962694
(5S,8R)-5,8-diethyldodec-6-yne-5,8-diol
CID 92529620
3,3-dimethylhex-5-yn-1-ol
CID 58124842
3-(aminomethyl)-3-fluoropentan-1-ol
CID 129135446
3,4-dimethylhept-1-yne-3,4-diol
CID 102249500
(E)-6-ethyl-3-methyloct-2-en-4-yne-1,6-diol
CID 6365951

Frequently Asked Questions

What is the IUPAC name of 3-ethylpent-4-yne-1,3-diol?
The IUPAC name of 3-ethylpent-4-yne-1,3-diol (CID 59660057) is 3-ethylpent-4-yne-1,3-diol.
What is the SMILES notation for 3-ethylpent-4-yne-1,3-diol?
The canonical SMILES for 3-ethylpent-4-yne-1,3-diol is C#CC(O)(CC)CCO.
What is the InChIKey of 3-ethylpent-4-yne-1,3-diol?
The InChIKey is QVXRUSNMIMRWRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2/c1-3-7(9,4-2)5-6-8/h1,8-9H,4-6H2,2H3.
What are the key properties of 3-ethylpent-4-yne-1,3-diol?
3-ethylpent-4-yne-1,3-diol has a molecular weight of 128.17 g/mol, XLogP of 0.14, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylpent-4-yne-1,3-diol is sourced from PubChem (CID 59660057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).