3,3-dimethylhex-5-yne-2,4-diol

C8H14O2 — CID 130124828

IUPAC3,3-dimethylhex-5-yne-2,4-diol
SMILESC#CC(O)C(C)(C)C(C)O
InChIInChI=1S/C8H14O2/c1-5-7(10)8(3,4)6(2)9/h1,6-7,9-10H,2-4H3
InChIKeyCDNMSZLPEBORQE-UHFFFAOYSA-N
MW142.20 g/mol
LogP0.39
Rot. Bonds2

About 3,3-dimethylhex-5-yne-2,4-diol

3,3-dimethylhex-5-yne-2,4-diol (PubChem CID 130124828) has the molecular formula C8H14O2 and a molecular weight of 142.20 g/mol. Its IUPAC name is 3,3-dimethylhex-5-yne-2,4-diol.

Molecular Properties

Compound Name3,3-dimethylhex-5-yne-2,4-diol
PubChem CID130124828
Molecular FormulaC8H14O2
Molecular Weight142.20 g/mol
Exact Mass142.10
IUPAC Name3,3-dimethylhex-5-yne-2,4-diol
SMILESC#CC(O)C(C)(C)C(C)O
InChIInChI=1S/C8H14O2/c1-5-7(10)8(3,4)6(2)9/h1,6-7,9-10H,2-4H3
InChIKeyCDNMSZLPEBORQE-UHFFFAOYSA-N
XLogP0.39
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.20
LogP ≤ 50.39
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

(3S)-4,4-dimethyloct-1-yn-3-ol
CID 54523501
1-[methyl(2-methylbut-3-yn-2-yl)amino]propan-2-ol
CID 130128100
3-(dimethylamino)-3-methylbutan-2-ol
CID 59861746
(3S)-4,4-dimethyl-5-phenylpent-1-yn-3-ol
CID 11665538
3,4-dimethylhex-5-yne-2,4-diol
CID 130124849
1-[tert-butyl(dimethyl)silyl]prop-2-yn-1-ol
CID 15500749
but-3-yn-2-ol;3-methylpent-1-en-4-yn-3-ol
CID 175422955
(3R)-4,4-dimethyl-5-(2-methylprop-2-enoxy)pent-1-yn-3-ol
CID 124703307
(2S)-2-methylbut-3-yne-1,1,2-triol
CID 164820641
acetic acid;but-3-yn-2-ol
CID 71353885
(2S,4R)-2,4-dihydroxy-3,3,5-trimethylhexanenitrile
CID 98111483
2-amino-4-hydroxy-3,3-dimethylpentanoic acid
CID 11997558

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethylhex-5-yne-2,4-diol?
The IUPAC name of 3,3-dimethylhex-5-yne-2,4-diol (CID 130124828) is 3,3-dimethylhex-5-yne-2,4-diol.
What is the SMILES notation for 3,3-dimethylhex-5-yne-2,4-diol?
The canonical SMILES for 3,3-dimethylhex-5-yne-2,4-diol is C#CC(O)C(C)(C)C(C)O.
What is the InChIKey of 3,3-dimethylhex-5-yne-2,4-diol?
The InChIKey is CDNMSZLPEBORQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2/c1-5-7(10)8(3,4)6(2)9/h1,6-7,9-10H,2-4H3.
What are the key properties of 3,3-dimethylhex-5-yne-2,4-diol?
3,3-dimethylhex-5-yne-2,4-diol has a molecular weight of 142.20 g/mol, XLogP of 0.39, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethylhex-5-yne-2,4-diol is sourced from PubChem (CID 130124828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).