3-ethynylnon-1-yn-4-ol;molecular hydrogen

C11H26O — CID 162219513

IUPAC3-ethynylnon-1-yn-4-ol;molecular hydrogen
SMILESC#CC(C#C)C(O)CCCCC.[H][H].[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C11H16O.5H2/c1-4-7-8-9-11(12)10(5-2)6-3;;;;;/h2-3,10-12H,4,7-9H2,1H3;5*1H
InChIKeyZTXVDBZOUBQKDO-UHFFFAOYSA-N
MW174.33 g/mol
LogP3.04
Rot. Bonds5

About 3-ethynylnon-1-yn-4-ol;molecular hydrogen

3-ethynylnon-1-yn-4-ol;molecular hydrogen (PubChem CID 162219513) has the molecular formula C11H26O and a molecular weight of 174.33 g/mol. Its IUPAC name is 3-ethynylnon-1-yn-4-ol;molecular hydrogen.

Molecular Properties

Compound Name3-ethynylnon-1-yn-4-ol;molecular hydrogen
PubChem CID162219513
Molecular FormulaC11H26O
Molecular Weight174.33 g/mol
Exact Mass174.20
IUPAC Name3-ethynylnon-1-yn-4-ol;molecular hydrogen
SMILESC#CC(C#C)C(O)CCCCC.[H][H].[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C11H16O.5H2/c1-4-7-8-9-11(12)10(5-2)6-3;;;;;/h2-3,10-12H,4,7-9H2,1H3;5*1H
InChIKeyZTXVDBZOUBQKDO-UHFFFAOYSA-N
XLogP3.04
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.33
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(5S,6S)-hexadec-1-yne-5,6-diol
CID 11196120
nonacosane-14,15-diol
CID 91509633
(8S,9S,12R,13R)-icosane-8,9,12,13-tetrol
CID 88872017
pentadecane-4,5-diol
CID 103454846
4-ethynyldodecane
CID 15570330
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
5-butylundecan-6-ol
CID 89253058
(2R,3S)-dodecane-2,3-diol
CID 163394646
octane-2,3-diol;hydrochloride
CID 175007054

Frequently Asked Questions

What is the IUPAC name of 3-ethynylnon-1-yn-4-ol;molecular hydrogen?
The IUPAC name of 3-ethynylnon-1-yn-4-ol;molecular hydrogen (CID 162219513) is 3-ethynylnon-1-yn-4-ol;molecular hydrogen.
What is the SMILES notation for 3-ethynylnon-1-yn-4-ol;molecular hydrogen?
The canonical SMILES for 3-ethynylnon-1-yn-4-ol;molecular hydrogen is C#CC(C#C)C(O)CCCCC.[H][H].[H][H].[H][H].[H][H].[H][H].
What is the InChIKey of 3-ethynylnon-1-yn-4-ol;molecular hydrogen?
The InChIKey is ZTXVDBZOUBQKDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O.5H2/c1-4-7-8-9-11(12)10(5-2)6-3;;;;;/h2-3,10-12H,4,7-9H2,1H3;5*1H.
What are the key properties of 3-ethynylnon-1-yn-4-ol;molecular hydrogen?
3-ethynylnon-1-yn-4-ol;molecular hydrogen has a molecular weight of 174.33 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethynylnon-1-yn-4-ol;molecular hydrogen is sourced from PubChem (CID 162219513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).