5-(hydroxymethyl)hept-2-yne-1,4,7-triol

C8H14O4 — CID 57239510

IUPAC5-(hydroxymethyl)hept-2-yne-1,4,7-triol
SMILESOCC#CC(O)C(CO)CCO
InChIInChI=1S/C8H14O4/c9-4-1-2-8(12)7(6-11)3-5-10/h7-12H,3-6H2
InChIKeyLAHWSKDWJVGIJK-UHFFFAOYSA-N
MW174.20 g/mol
LogP-1.67
Rot. Bonds4

About 5-(hydroxymethyl)hept-2-yne-1,4,7-triol

5-(hydroxymethyl)hept-2-yne-1,4,7-triol (PubChem CID 57239510) has the molecular formula C8H14O4 and a molecular weight of 174.20 g/mol. Its IUPAC name is 5-(hydroxymethyl)hept-2-yne-1,4,7-triol.

Molecular Properties

Compound Name5-(hydroxymethyl)hept-2-yne-1,4,7-triol
PubChem CID57239510
Molecular FormulaC8H14O4
Molecular Weight174.20 g/mol
Exact Mass174.09
IUPAC Name5-(hydroxymethyl)hept-2-yne-1,4,7-triol
SMILESOCC#CC(O)C(CO)CCO
InChIInChI=1S/C8H14O4/c9-4-1-2-8(12)7(6-11)3-5-10/h7-12H,3-6H2
InChIKeyLAHWSKDWJVGIJK-UHFFFAOYSA-N
XLogP-1.67
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.20
LogP ≤ 5-1.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(hydroxymethyl)butane-1,1,4-triol
CID 87270153
2-(hydroxymethyl)pentane-1,3,5-triol
CID 123357506
2-fluoro-3-(hydroxymethyl)pentane-1,5-diol
CID 19812553
2-ethyl-3-(2-hydroxyethyl)pentane-1,5-diol
CID 90222237
(4S)-hex-2-yne-1,4-diol
CID 102369829
hex-4-yne-1,2,6-triol
CID 85377335
1-(4-hydroxybut-2-ynoxy)but-2-yne-1,4-diol
CID 87522220
5-bromopent-4-yne-1,3-diol
CID 122664680
4-aminopent-2-yn-1-ol
CID 22024864
undeca-4,7-diyn-6-ol
CID 15932781
(2R)-hept-3-yn-2-ol
CID 11457676
butane;hex-2-yne-1,1-diol
CID 87306725

Frequently Asked Questions

What is the IUPAC name of 5-(hydroxymethyl)hept-2-yne-1,4,7-triol?
The IUPAC name of 5-(hydroxymethyl)hept-2-yne-1,4,7-triol (CID 57239510) is 5-(hydroxymethyl)hept-2-yne-1,4,7-triol.
What is the SMILES notation for 5-(hydroxymethyl)hept-2-yne-1,4,7-triol?
The canonical SMILES for 5-(hydroxymethyl)hept-2-yne-1,4,7-triol is OCC#CC(O)C(CO)CCO.
What is the InChIKey of 5-(hydroxymethyl)hept-2-yne-1,4,7-triol?
The InChIKey is LAHWSKDWJVGIJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O4/c9-4-1-2-8(12)7(6-11)3-5-10/h7-12H,3-6H2.
What are the key properties of 5-(hydroxymethyl)hept-2-yne-1,4,7-triol?
5-(hydroxymethyl)hept-2-yne-1,4,7-triol has a molecular weight of 174.20 g/mol, XLogP of -1.67, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(hydroxymethyl)hept-2-yne-1,4,7-triol is sourced from PubChem (CID 57239510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).