(4S)-hex-2-yne-1,4-diol

C6H10O2 — CID 102369829

IUPAC(4S)-hex-2-yne-1,4-diol
SMILESCC[C@H](O)C#CCO
InChIInChI=1S/C6H10O2/c1-2-6(8)4-3-5-7/h6-8H,2,5H2,1H3/t6-/m0/s1
InChIKeySBFXIKAUMNVVCT-LURJTMIESA-N
MW114.14 g/mol
LogP-0.25
Rot. Bonds1

About (4S)-hex-2-yne-1,4-diol

(4S)-hex-2-yne-1,4-diol (PubChem CID 102369829) has the molecular formula C6H10O2 and a molecular weight of 114.14 g/mol. Its IUPAC name is (4S)-hex-2-yne-1,4-diol.

Molecular Properties

Compound Name(4S)-hex-2-yne-1,4-diol
PubChem CID102369829
Molecular FormulaC6H10O2
Molecular Weight114.14 g/mol
Exact Mass114.07
IUPAC Name(4S)-hex-2-yne-1,4-diol
SMILESCC[C@H](O)C#CCO
InChIInChI=1S/C6H10O2/c1-2-6(8)4-3-5-7/h6-8H,2,5H2,1H3/t6-/m0/s1
InChIKeySBFXIKAUMNVVCT-LURJTMIESA-N
XLogP-0.25
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500114.14
LogP ≤ 5-0.25
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

(3R)-hept-4-yn-3-ol
CID 7010447
dec-4-yne-3,7-diol
CID 123581692
hexadec-12-yne-1,11,14-triol
CID 177314687
4-aminopent-2-yn-1-ol
CID 22024864
16-hydroxyoctadec-14-ynoic acid
CID 86215783
(2R)-hept-3-yn-2-ol
CID 11457676
oct-5-yne-1,4-diol
CID 23328891
2,5-dihydroxypent-3-ynylsulfonyl ethaneperoxoate
CID 142708103
1-prop-1-ynoxybut-2-yne-1,4-diol
CID 175457291
non-3-yne-1,2-diol
CID 72760493
(8S)-1,8-dihydroxydeca-4,6-diyn-3-one
CID 14054792
hex-4-yne-1,2,6-triol
CID 85377335

Frequently Asked Questions

What is the IUPAC name of (4S)-hex-2-yne-1,4-diol?
The IUPAC name of (4S)-hex-2-yne-1,4-diol (CID 102369829) is (4S)-hex-2-yne-1,4-diol.
What is the SMILES notation for (4S)-hex-2-yne-1,4-diol?
The canonical SMILES for (4S)-hex-2-yne-1,4-diol is CC[C@H](O)C#CCO.
What is the InChIKey of (4S)-hex-2-yne-1,4-diol?
The InChIKey is SBFXIKAUMNVVCT-LURJTMIESA-N. The full InChI is InChI=1S/C6H10O2/c1-2-6(8)4-3-5-7/h6-8H,2,5H2,1H3/t6-/m0/s1.
What are the key properties of (4S)-hex-2-yne-1,4-diol?
(4S)-hex-2-yne-1,4-diol has a molecular weight of 114.14 g/mol, XLogP of -0.25, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-hex-2-yne-1,4-diol is sourced from PubChem (CID 102369829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).