2-[(3S)-2,3-dimethylpent-4-yn-2-yl]oxane

C12H20O — CID 102047896

IUPAC2-[(3S)-2,3-dimethylpent-4-yn-2-yl]oxane
SMILESC#C[C@H](C)C(C)(C)C1CCCCO1
InChIInChI=1S/C12H20O/c1-5-10(2)12(3,4)11-8-6-7-9-13-11/h1,10-11H,6-9H2,2-4H3/t10-,11?/m0/s1
InChIKeyIOJFLRLXKQSAMO-VUWPPUDQSA-N
MW180.29 g/mol
LogP2.85
Rot. Bonds2

About 2-[(3S)-2,3-dimethylpent-4-yn-2-yl]oxane

2-[(3S)-2,3-dimethylpent-4-yn-2-yl]oxane (PubChem CID 102047896) has the molecular formula C12H20O and a molecular weight of 180.29 g/mol. Its IUPAC name is 2-[(3S)-2,3-dimethylpent-4-yn-2-yl]oxane.

Molecular Properties

Compound Name2-[(3S)-2,3-dimethylpent-4-yn-2-yl]oxane
PubChem CID102047896
Molecular FormulaC12H20O
Molecular Weight180.29 g/mol
Exact Mass180.15
IUPAC Name2-[(3S)-2,3-dimethylpent-4-yn-2-yl]oxane
SMILESC#C[C@H](C)C(C)(C)C1CCCCO1
InChIInChI=1S/C12H20O/c1-5-10(2)12(3,4)11-8-6-7-9-13-11/h1,10-11H,6-9H2,2-4H3/t10-,11?/m0/s1
InChIKeyIOJFLRLXKQSAMO-VUWPPUDQSA-N
XLogP2.85
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.29
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-tert-butyloxane
CID 118633229
2-methyl-2-[(2R)-oxan-2-yl]propanenitrile
CID 124670962
1-(1-chloroethoxy)-1-(oxan-2-yl)ethanol
CID 20523019
1-amino-2-(oxan-2-yl)propan-2-ol
CID 139026645
O-[2-(oxolan-2-yl)propan-2-yl]hydroxylamine
CID 117104720
2-(3-methylbut-1-ynyl)oxane
CID 164769356
(1R)-1-[(2S)-oxan-2-yl]prop-2-yn-1-amine
CID 124573145
2-(2-methylpent-4-ynoxy)oxane
CID 143125735
[(1S)-1-[(2S)-oxan-2-yl]ethyl] thiocyanate
CID 139548368
2,2,4,4-tetramethyl-3-(oxolan-2-yl)pentan-3-ol
CID 551403
1-(oxan-2-yl)-1-phenylethanol
CID 102596007
2-methyl-2-(oxan-2-yl)propane-1-sulfinamide
CID 165459159

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-2,3-dimethylpent-4-yn-2-yl]oxane?
The IUPAC name of 2-[(3S)-2,3-dimethylpent-4-yn-2-yl]oxane (CID 102047896) is 2-[(3S)-2,3-dimethylpent-4-yn-2-yl]oxane.
What is the SMILES notation for 2-[(3S)-2,3-dimethylpent-4-yn-2-yl]oxane?
The canonical SMILES for 2-[(3S)-2,3-dimethylpent-4-yn-2-yl]oxane is C#C[C@H](C)C(C)(C)C1CCCCO1.
What is the InChIKey of 2-[(3S)-2,3-dimethylpent-4-yn-2-yl]oxane?
The InChIKey is IOJFLRLXKQSAMO-VUWPPUDQSA-N. The full InChI is InChI=1S/C12H20O/c1-5-10(2)12(3,4)11-8-6-7-9-13-11/h1,10-11H,6-9H2,2-4H3/t10-,11?/m0/s1.
What are the key properties of 2-[(3S)-2,3-dimethylpent-4-yn-2-yl]oxane?
2-[(3S)-2,3-dimethylpent-4-yn-2-yl]oxane has a molecular weight of 180.29 g/mol, XLogP of 2.85, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-2,3-dimethylpent-4-yn-2-yl]oxane is sourced from PubChem (CID 102047896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).