2-[(E)-4-(1,3-dioxolan-2-yl)but-1-enyl]oxane

C12H20O3 — CID 102392639

IUPAC2-[(E)-4-(1,3-dioxolan-2-yl)but-1-enyl]oxane
SMILESC(=C/C1CCCCO1)\CCC1OCCO1
InChIInChI=1S/C12H20O3/c1(2-7-12-14-9-10-15-12)5-11-6-3-4-8-13-11/h1,5,11-12H,2-4,6-10H2/b5-1+
InChIKeyIMVFKWLTAHNXHK-ORCRQEGFSA-N
MW212.29 g/mol
LogP2.26
Rot. Bonds4

About 2-[(E)-4-(1,3-dioxolan-2-yl)but-1-enyl]oxane

2-[(E)-4-(1,3-dioxolan-2-yl)but-1-enyl]oxane (PubChem CID 102392639) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is 2-[(E)-4-(1,3-dioxolan-2-yl)but-1-enyl]oxane.

Molecular Properties

Compound Name2-[(E)-4-(1,3-dioxolan-2-yl)but-1-enyl]oxane
PubChem CID102392639
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name2-[(E)-4-(1,3-dioxolan-2-yl)but-1-enyl]oxane
SMILESC(=C/C1CCCCO1)\CCC1OCCO1
InChIInChI=1S/C12H20O3/c1(2-7-12-14-9-10-15-12)5-11-6-3-4-8-13-11/h1,5,11-12H,2-4,6-10H2/b5-1+
InChIKeyIMVFKWLTAHNXHK-ORCRQEGFSA-N
XLogP2.26
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-methyl-2-(pent-1-enyl)-1,3-dioxolane
CID 5370364
1,4-Dioxaspiro(4.6)undec-6-ene
CID 279481
4-Methyl-2-(1-penten-1-yl)-1,3-dioxolane
CID 574707
1,4-Dioxaspiro[4.5]dec-6-ene
CID 559316
(2R,3R)-2,3-dimethyl-1,4-dioxaspiro[4.5]dec-6-ene
CID 13297721
2-[(E)-5-(1,3-dioxolan-2-yl)pent-2-enoxy]oxane
CID 134993873
(3aS,7aR)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole
CID 58805455
(3aR,7aS)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole
CID 11768786
(3aS,6aR)-spiro[6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane]
CID 10464917
5-butyl-2,5-dimethoxy-2H-furan
CID 12216653
2-[(E)-hept-1-enyl]-1,3-dioxolane
CID 15643672
(1R,2S,5R)-2-(1-methoxyprop-2-enoxy)-8-oxabicyclo[3.2.1]oct-6-ene
CID 42604313

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-4-(1,3-dioxolan-2-yl)but-1-enyl]oxane?
The IUPAC name of 2-[(E)-4-(1,3-dioxolan-2-yl)but-1-enyl]oxane (CID 102392639) is 2-[(E)-4-(1,3-dioxolan-2-yl)but-1-enyl]oxane.
What is the SMILES notation for 2-[(E)-4-(1,3-dioxolan-2-yl)but-1-enyl]oxane?
The canonical SMILES for 2-[(E)-4-(1,3-dioxolan-2-yl)but-1-enyl]oxane is C(=C/C1CCCCO1)\CCC1OCCO1.
What is the InChIKey of 2-[(E)-4-(1,3-dioxolan-2-yl)but-1-enyl]oxane?
The InChIKey is IMVFKWLTAHNXHK-ORCRQEGFSA-N. The full InChI is InChI=1S/C12H20O3/c1(2-7-12-14-9-10-15-12)5-11-6-3-4-8-13-11/h1,5,11-12H,2-4,6-10H2/b5-1+.
What are the key properties of 2-[(E)-4-(1,3-dioxolan-2-yl)but-1-enyl]oxane?
2-[(E)-4-(1,3-dioxolan-2-yl)but-1-enyl]oxane has a molecular weight of 212.29 g/mol, XLogP of 2.26, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-4-(1,3-dioxolan-2-yl)but-1-enyl]oxane is sourced from PubChem (CID 102392639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).