4-but-3-ynyl-2,2-dimethyl-1,3-dioxolane

C9H14O2 — CID 58906755

IUPAC4-but-3-ynyl-2,2-dimethyl-1,3-dioxolane
SMILESC#CCCC1COC(C)(C)O1
InChIInChI=1S/C9H14O2/c1-4-5-6-8-7-10-9(2,3)11-8/h1,8H,5-7H2,2-3H3
InChIKeyIPIQICVKCCOZHS-UHFFFAOYSA-N
MW154.21 g/mol
LogP1.55
Rot. Bonds2

About 4-but-3-ynyl-2,2-dimethyl-1,3-dioxolane

4-but-3-ynyl-2,2-dimethyl-1,3-dioxolane (PubChem CID 58906755) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is 4-but-3-ynyl-2,2-dimethyl-1,3-dioxolane.

Molecular Properties

Compound Name4-but-3-ynyl-2,2-dimethyl-1,3-dioxolane
PubChem CID58906755
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Name4-but-3-ynyl-2,2-dimethyl-1,3-dioxolane
SMILESC#CCCC1COC(C)(C)O1
InChIInChI=1S/C9H14O2/c1-4-5-6-8-7-10-9(2,3)11-8/h1,8H,5-7H2,2-3H3
InChIKeyIPIQICVKCCOZHS-UHFFFAOYSA-N
XLogP1.55
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 51.55
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
(3S)-3-ethynyl-1,4-dioxaspiro[4.5]decane
CID 11344204
2-Ethynyl-2-methyl-1,3-dioxolane
CID 12434511
(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-yn-1-ol
CID 10797233
2-Methyl-2-(3-butynyl)-1,3-dioxolane
CID 10034704
1,3-Dioxolane, 4-ethynyl-2,2-dimethyl-, (4S)-
CID 11018866
(3R)-3-ethynyl-1,4-dioxaspiro[4.5]decane
CID 11535616
2,2-Dimethyl-4-propyl-1,3-dioxolane
CID 14389108
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

Frequently Asked Questions

What is the IUPAC name of 4-but-3-ynyl-2,2-dimethyl-1,3-dioxolane?
The IUPAC name of 4-but-3-ynyl-2,2-dimethyl-1,3-dioxolane (CID 58906755) is 4-but-3-ynyl-2,2-dimethyl-1,3-dioxolane.
What is the SMILES notation for 4-but-3-ynyl-2,2-dimethyl-1,3-dioxolane?
The canonical SMILES for 4-but-3-ynyl-2,2-dimethyl-1,3-dioxolane is C#CCCC1COC(C)(C)O1.
What is the InChIKey of 4-but-3-ynyl-2,2-dimethyl-1,3-dioxolane?
The InChIKey is IPIQICVKCCOZHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O2/c1-4-5-6-8-7-10-9(2,3)11-8/h1,8H,5-7H2,2-3H3.
What are the key properties of 4-but-3-ynyl-2,2-dimethyl-1,3-dioxolane?
4-but-3-ynyl-2,2-dimethyl-1,3-dioxolane has a molecular weight of 154.21 g/mol, XLogP of 1.55, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-but-3-ynyl-2,2-dimethyl-1,3-dioxolane is sourced from PubChem (CID 58906755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).