(4S)-4-ethynyl-2,2-dimethyl-1,3-dioxolane

C7H10O2 — CID 11018866

IUPAC(4S)-4-ethynyl-2,2-dimethyl-1,3-dioxolane
SMILESC#C[C@H]1COC(C)(C)O1
InChIInChI=1S/C7H10O2/c1-4-6-5-8-7(2,3)9-6/h1,6H,5H2,2-3H3/t6-/m0/s1
InChIKeyGPNBPQQQZHDRMZ-LURJTMIESA-N
MW126.15 g/mol
LogP0.77
Rot. Bonds

About (4S)-4-ethynyl-2,2-dimethyl-1,3-dioxolane

(4S)-4-ethynyl-2,2-dimethyl-1,3-dioxolane (PubChem CID 11018866) has the molecular formula C7H10O2 and a molecular weight of 126.15 g/mol. Its IUPAC name is (4S)-4-ethynyl-2,2-dimethyl-1,3-dioxolane.

Molecular Properties

Compound Name(4S)-4-ethynyl-2,2-dimethyl-1,3-dioxolane
PubChem CID11018866
Molecular FormulaC7H10O2
Molecular Weight126.15 g/mol
Exact Mass126.07
IUPAC Name(4S)-4-ethynyl-2,2-dimethyl-1,3-dioxolane
SMILESC#C[C@H]1COC(C)(C)O1
InChIInChI=1S/C7H10O2/c1-4-6-5-8-7(2,3)9-6/h1,6H,5H2,2-3H3/t6-/m0/s1
InChIKeyGPNBPQQQZHDRMZ-LURJTMIESA-N
XLogP0.77
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.15
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,2,4-Trimethyl-1,3-dioxolane
CID 62384
2,2-Dimethyl-4-[(prop-2-yn-1-yloxy)methyl]-1,3-dioxolane
CID 3429262
(4S)-2,2-dimethyl-4-(prop-2-yn-1-yl)-1,3-dioxolane
CID 87205180
2,2,4,5-Tetramethyl-1,3-dioxolane
CID 519372
2-Ethynyl-2-methyl-1,3-dioxolane
CID 12434511
1,3-Dioxolane, 2,2,4,5-tetramethyl-, cis-
CID 12914092
1,3-Dioxolane, 2,2,4,5-tetramethyl-, trans-
CID 12914093
(4S)-2,2,4-trimethyl-1,3-dioxolane
CID 6992243
(4R)-2,2,4-trimethyl-1,3-dioxolane
CID 6997319
2-Methyl-2-(3-butynyl)-1,3-dioxolane
CID 10034704
1,3-Dioxolane, 2,2,4,5-tetramethyl-, (4R-trans)-
CID 10176152
4-Ethynyl-2,2-dimethyl-1,3-dioxolane
CID 14504356

Frequently Asked Questions

What is the IUPAC name of (4S)-4-ethynyl-2,2-dimethyl-1,3-dioxolane?
The IUPAC name of (4S)-4-ethynyl-2,2-dimethyl-1,3-dioxolane (CID 11018866) is (4S)-4-ethynyl-2,2-dimethyl-1,3-dioxolane.
What is the SMILES notation for (4S)-4-ethynyl-2,2-dimethyl-1,3-dioxolane?
The canonical SMILES for (4S)-4-ethynyl-2,2-dimethyl-1,3-dioxolane is C#C[C@H]1COC(C)(C)O1.
What is the InChIKey of (4S)-4-ethynyl-2,2-dimethyl-1,3-dioxolane?
The InChIKey is GPNBPQQQZHDRMZ-LURJTMIESA-N. The full InChI is InChI=1S/C7H10O2/c1-4-6-5-8-7(2,3)9-6/h1,6H,5H2,2-3H3/t6-/m0/s1.
What are the key properties of (4S)-4-ethynyl-2,2-dimethyl-1,3-dioxolane?
(4S)-4-ethynyl-2,2-dimethyl-1,3-dioxolane has a molecular weight of 126.15 g/mol, XLogP of 0.77, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-ethynyl-2,2-dimethyl-1,3-dioxolane is sourced from PubChem (CID 11018866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).