2,3-bis(prop-2-ynyl)hex-5-yne-1,2,3-triol

C12H14O3 — CID 175708652

IUPAC2,3-bis(prop-2-ynyl)hex-5-yne-1,2,3-triol
SMILESC#CCC(O)(CO)C(O)(CC#C)CC#C
InChIInChI=1S/C12H14O3/c1-4-7-11(14,8-5-2)12(15,10-13)9-6-3/h1-3,13-15H,7-10H2
InChIKeyXBVKZNSXRVAPOX-UHFFFAOYSA-N
MW206.24 g/mol
LogP-0.49
Rot. Bonds5

About 2,3-bis(prop-2-ynyl)hex-5-yne-1,2,3-triol

2,3-bis(prop-2-ynyl)hex-5-yne-1,2,3-triol (PubChem CID 175708652) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is 2,3-bis(prop-2-ynyl)hex-5-yne-1,2,3-triol.

Molecular Properties

Compound Name2,3-bis(prop-2-ynyl)hex-5-yne-1,2,3-triol
PubChem CID175708652
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Name2,3-bis(prop-2-ynyl)hex-5-yne-1,2,3-triol
SMILESC#CCC(O)(CO)C(O)(CC#C)CC#C
InChIInChI=1S/C12H14O3/c1-4-7-11(14,8-5-2)12(15,10-13)9-6-3/h1-3,13-15H,7-10H2
InChIKeyXBVKZNSXRVAPOX-UHFFFAOYSA-N
XLogP-0.49
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 5-0.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-prop-2-ynylpent-4-yne-1,2-diol
CID 174615889
4-prop-2-ynylhepta-1,6-diyn-4-ol
CID 87493647
2-hydroxy-2-methylpent-4-ynoic acid
CID 55302741
2,4-bis(hydroxymethyl)-3-methyl-3-(1,2,3-trihydroxypropan-2-yl)pentane-1,2,4,5-tetrol
CID 175345676
6-iodo-6-methyl-4-(trifluoromethyl)hept-1-yn-4-ol
CID 88581106
2-(hydroxymethyl)butane-1,1,1,2,4-pentol
CID 139890628
(3R)-2,3-dimethylhex-5-yn-3-ol
CID 101411316
3,3-dimethylhex-5-yn-1-ol
CID 58124842
4-methyldec-1-yn-4-ol
CID 12573338
4,4,4-trifluorobut-1-yne
CID 19757496
2-(2-methylidenebut-3-enyl)-2-prop-2-ynylpropane-1,3-diol
CID 121224266
7-chloro-4-(2-trimethylsilylethynyl)hept-1-yn-4-ol
CID 20541535

Frequently Asked Questions

What is the IUPAC name of 2,3-bis(prop-2-ynyl)hex-5-yne-1,2,3-triol?
The IUPAC name of 2,3-bis(prop-2-ynyl)hex-5-yne-1,2,3-triol (CID 175708652) is 2,3-bis(prop-2-ynyl)hex-5-yne-1,2,3-triol.
What is the SMILES notation for 2,3-bis(prop-2-ynyl)hex-5-yne-1,2,3-triol?
The canonical SMILES for 2,3-bis(prop-2-ynyl)hex-5-yne-1,2,3-triol is C#CCC(O)(CO)C(O)(CC#C)CC#C.
What is the InChIKey of 2,3-bis(prop-2-ynyl)hex-5-yne-1,2,3-triol?
The InChIKey is XBVKZNSXRVAPOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3/c1-4-7-11(14,8-5-2)12(15,10-13)9-6-3/h1-3,13-15H,7-10H2.
What are the key properties of 2,3-bis(prop-2-ynyl)hex-5-yne-1,2,3-triol?
2,3-bis(prop-2-ynyl)hex-5-yne-1,2,3-triol has a molecular weight of 206.24 g/mol, XLogP of -0.49, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(prop-2-ynyl)hex-5-yne-1,2,3-triol is sourced from PubChem (CID 175708652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).