(3R)-3,4,4-trimethylpent-1-yn-3-ol

C8H14O — CID 6994055

IUPAC(3R)-3,4,4-trimethylpent-1-yn-3-ol
SMILESC#C[C@](C)(O)C(C)(C)C
InChIInChI=1S/C8H14O/c1-6-8(5,9)7(2,3)4/h1,9H,2-5H3/t8-/m0/s1
InChIKeyXXWIEGOAVMLISY-QMMMGPOBSA-N
MW126.20 g/mol
LogP1.42
Rot. Bonds

About (3R)-3,4,4-trimethylpent-1-yn-3-ol

(3R)-3,4,4-trimethylpent-1-yn-3-ol (PubChem CID 6994055) has the molecular formula C8H14O and a molecular weight of 126.20 g/mol. Its IUPAC name is (3R)-3,4,4-trimethylpent-1-yn-3-ol.

Molecular Properties

Compound Name(3R)-3,4,4-trimethylpent-1-yn-3-ol
PubChem CID6994055
Molecular FormulaC8H14O
Molecular Weight126.20 g/mol
Exact Mass126.10
IUPAC Name(3R)-3,4,4-trimethylpent-1-yn-3-ol
SMILESC#C[C@](C)(O)C(C)(C)C
InChIInChI=1S/C8H14O/c1-6-8(5,9)7(2,3)4/h1,9H,2-5H3/t8-/m0/s1
InChIKeyXXWIEGOAVMLISY-QMMMGPOBSA-N
XLogP1.42
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.20
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

actinium;2-methylbut-3-yn-2-ol
CID 22980385
3,4,4-trimethylhex-1-yn-3-ol
CID 18962694
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CID 102249500
(2S)-2-methylbut-3-yne-1,1,2-triol
CID 164820641
2,3-difluoropent-4-yne-2,3-diol
CID 91222968
N-(2-methylbut-3-yn-2-yl)hydroxylamine;hydrochloride
CID 86154295
3,3-dimethylbut-1-yne chloride
CID 131726738
2-methylhex-5-yn-2-ol
CID 10996988
(3S)-3,4,4-trimethyl-1-trimethylsilylpent-1-yn-3-ol
CID 11401366
2,5,5,8,8-pentamethyldeca-3,6,9-triyn-2-ol
CID 134106167
2-methyl-1-(methylamino)hex-5-yn-2-ol
CID 66038408
3,4-dimethylhex-5-yne-2,4-diol
CID 130124849

Frequently Asked Questions

What is the IUPAC name of (3R)-3,4,4-trimethylpent-1-yn-3-ol?
The IUPAC name of (3R)-3,4,4-trimethylpent-1-yn-3-ol (CID 6994055) is (3R)-3,4,4-trimethylpent-1-yn-3-ol.
What is the SMILES notation for (3R)-3,4,4-trimethylpent-1-yn-3-ol?
The canonical SMILES for (3R)-3,4,4-trimethylpent-1-yn-3-ol is C#C[C@](C)(O)C(C)(C)C.
What is the InChIKey of (3R)-3,4,4-trimethylpent-1-yn-3-ol?
The InChIKey is XXWIEGOAVMLISY-QMMMGPOBSA-N. The full InChI is InChI=1S/C8H14O/c1-6-8(5,9)7(2,3)4/h1,9H,2-5H3/t8-/m0/s1.
What are the key properties of (3R)-3,4,4-trimethylpent-1-yn-3-ol?
(3R)-3,4,4-trimethylpent-1-yn-3-ol has a molecular weight of 126.20 g/mol, XLogP of 1.42, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3,4,4-trimethylpent-1-yn-3-ol is sourced from PubChem (CID 6994055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).