2-but-3-ynyl-2-methyl-1,3-dioxolane

C8H12O2 — CID 10034704

IUPAC2-but-3-ynyl-2-methyl-1,3-dioxolane
SMILESC#CCCC1(C)OCCO1
InChIInChI=1S/C8H12O2/c1-3-4-5-8(2)9-6-7-10-8/h1H,4-7H2,2H3
InChIKeyKVBBYSGYWFFEQS-UHFFFAOYSA-N
MW140.18 g/mol
LogP1.16
Rot. Bonds2

About 2-but-3-ynyl-2-methyl-1,3-dioxolane

2-but-3-ynyl-2-methyl-1,3-dioxolane (PubChem CID 10034704) has the molecular formula C8H12O2 and a molecular weight of 140.18 g/mol. Its IUPAC name is 2-but-3-ynyl-2-methyl-1,3-dioxolane.

Molecular Properties

Compound Name2-but-3-ynyl-2-methyl-1,3-dioxolane
PubChem CID10034704
Molecular FormulaC8H12O2
Molecular Weight140.18 g/mol
Exact Mass140.08
IUPAC Name2-but-3-ynyl-2-methyl-1,3-dioxolane
SMILESC#CCCC1(C)OCCO1
InChIInChI=1S/C8H12O2/c1-3-4-5-8(2)9-6-7-10-8/h1H,4-7H2,2H3
InChIKeyKVBBYSGYWFFEQS-UHFFFAOYSA-N
XLogP1.16
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.18
LogP ≤ 51.16
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-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-Ethynyl-2-methyl-1,3-dioxolane
CID 12434511
2-(Nona-3,8-diyn-1-yl)-1,3-dioxolane
CID 71330550
3,3-Diethoxyhex-1-yne
CID 129708000
1,3-Dioxolane, 4-ethynyl-2,2-dimethyl-, (4S)-
CID 11018866
4-Ethynyl-2,2-dimethyl-1,3-dioxolane
CID 14504356
(4R)-4-ethynyl-2,2-dimethyl-1,3-dioxolane
CID 18666655
(4R,5R)-4,5-diethynyl-2,2-dimethyl-1,3-dioxolane
CID 45113843
4-(But-3-yn-1-yl)-2,2-dimethyl-1,3-dioxolane
CID 58906755
1,3-Dioxolane, 2-methyl-2-(4-pentynyl)-(9CI)
CID 10034823
(4R)-4-[(2S)-but-3-yn-2-yl]-2,2-diethyl-1,3-dioxolane
CID 11252363

Frequently Asked Questions

What is the IUPAC name of 2-but-3-ynyl-2-methyl-1,3-dioxolane?
The IUPAC name of 2-but-3-ynyl-2-methyl-1,3-dioxolane (CID 10034704) is 2-but-3-ynyl-2-methyl-1,3-dioxolane.
What is the SMILES notation for 2-but-3-ynyl-2-methyl-1,3-dioxolane?
The canonical SMILES for 2-but-3-ynyl-2-methyl-1,3-dioxolane is C#CCCC1(C)OCCO1.
What is the InChIKey of 2-but-3-ynyl-2-methyl-1,3-dioxolane?
The InChIKey is KVBBYSGYWFFEQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O2/c1-3-4-5-8(2)9-6-7-10-8/h1H,4-7H2,2H3.
What are the key properties of 2-but-3-ynyl-2-methyl-1,3-dioxolane?
2-but-3-ynyl-2-methyl-1,3-dioxolane has a molecular weight of 140.18 g/mol, XLogP of 1.16, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-3-ynyl-2-methyl-1,3-dioxolane is sourced from PubChem (CID 10034704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).