(4R)-4-[(2S)-but-3-yn-2-yl]-2,2-diethyl-1,3-dioxolane

C11H18O2 — CID 11252363

IUPAC(4R)-4-[(2S)-but-3-yn-2-yl]-2,2-diethyl-1,3-dioxolane
SMILESC#C[C@H](C)[C@@H]1COC(CC)(CC)O1
InChIInChI=1S/C11H18O2/c1-5-9(4)10-8-12-11(6-2,7-3)13-10/h1,9-10H,6-8H2,2-4H3/t9-,10-/m0/s1
InChIKeyOAHJZHFDPKOBHC-UWVGGRQHSA-N
MW182.26 g/mol
LogP2.19
Rot. Bonds3

About (4R)-4-[(2S)-but-3-yn-2-yl]-2,2-diethyl-1,3-dioxolane

(4R)-4-[(2S)-but-3-yn-2-yl]-2,2-diethyl-1,3-dioxolane (PubChem CID 11252363) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is (4R)-4-[(2S)-but-3-yn-2-yl]-2,2-diethyl-1,3-dioxolane.

Molecular Properties

Compound Name(4R)-4-[(2S)-but-3-yn-2-yl]-2,2-diethyl-1,3-dioxolane
PubChem CID11252363
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name(4R)-4-[(2S)-but-3-yn-2-yl]-2,2-diethyl-1,3-dioxolane
SMILESC#C[C@H](C)[C@@H]1COC(CC)(CC)O1
InChIInChI=1S/C11H18O2/c1-5-9(4)10-8-12-11(6-2,7-3)13-10/h1,9-10H,6-8H2,2-4H3/t9-,10-/m0/s1
InChIKeyOAHJZHFDPKOBHC-UWVGGRQHSA-N
XLogP2.19
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4R)-4-[(2S)-but-3-yn-2-yl]-2,2-diethyl-1,3-dioxolane with MolForge

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Related Compounds

2-Ethynyl-5,8-dioxaspiro(3.4)octane
CID 72208254
(4S)-2,2-dimethyl-4-(prop-2-yn-1-yl)-1,3-dioxolane
CID 87205180
rel-(2R/S,4S,5S)-4-ethyl-5-methyl-2-(1-methylpropyl)-1,3-dioxolane
CID 52951883
rel-(2R/S,4S,5S)-4-ethyl-5-methyl-2-(2-methylpropyl)-1,3-dioxolane
CID 52951884
2-Methyl-2-(3-butynyl)-1,3-dioxolane
CID 10034704
4-(But-3-yn-1-yl)-2,2-dimethyl-1,3-dioxolane
CID 58906755
2-Hex-3-ynyl-2-methyl-1,3-dioxolane
CID 13995610
(4S)-2,2-Diethyl-4-(prop-2-yn-1-yl)-1,3-dioxolane
CID 71350114
3,4-(Isopropylidenedioxy)-3-methyl-1-hexyne
CID 73319239
(2S,5R)-2-butan-2-yl-4-ethyl-5-methyl-1,3-dioxolane
CID 123530303
(2S,5R)-4-ethyl-5-methyl-2-(2-methylpropyl)-1,3-dioxolane
CID 123721016
4-(4-Methoxy-4-methylpent-2-yn-1-yl)-2,2-di-methyl-1,3-dioxolane
CID 129752863

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(2S)-but-3-yn-2-yl]-2,2-diethyl-1,3-dioxolane?
The IUPAC name of (4R)-4-[(2S)-but-3-yn-2-yl]-2,2-diethyl-1,3-dioxolane (CID 11252363) is (4R)-4-[(2S)-but-3-yn-2-yl]-2,2-diethyl-1,3-dioxolane.
What is the SMILES notation for (4R)-4-[(2S)-but-3-yn-2-yl]-2,2-diethyl-1,3-dioxolane?
The canonical SMILES for (4R)-4-[(2S)-but-3-yn-2-yl]-2,2-diethyl-1,3-dioxolane is C#C[C@H](C)[C@@H]1COC(CC)(CC)O1.
What is the InChIKey of (4R)-4-[(2S)-but-3-yn-2-yl]-2,2-diethyl-1,3-dioxolane?
The InChIKey is OAHJZHFDPKOBHC-UWVGGRQHSA-N. The full InChI is InChI=1S/C11H18O2/c1-5-9(4)10-8-12-11(6-2,7-3)13-10/h1,9-10H,6-8H2,2-4H3/t9-,10-/m0/s1.
What are the key properties of (4R)-4-[(2S)-but-3-yn-2-yl]-2,2-diethyl-1,3-dioxolane?
(4R)-4-[(2S)-but-3-yn-2-yl]-2,2-diethyl-1,3-dioxolane has a molecular weight of 182.26 g/mol, XLogP of 2.19, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(2S)-but-3-yn-2-yl]-2,2-diethyl-1,3-dioxolane is sourced from PubChem (CID 11252363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).