2-(1-chlorobut-2-enyl)-5,5-dimethyl-1,3-dioxane

C10H17ClO2 — CID 172694094

IUPAC2-(1-chlorobut-2-enyl)-5,5-dimethyl-1,3-dioxane
SMILESCC=CC(Cl)C1OCC(C)(C)CO1
InChIInChI=1S/C10H17ClO2/c1-4-5-8(11)9-12-6-10(2,3)7-13-9/h4-5,8-9H,6-7H2,1-3H3
InChIKeyCBVCOWOKYXWMAU-UHFFFAOYSA-N
MW204.70 g/mol
LogP2.57
Rot. Bonds2

About 2-(1-chlorobut-2-enyl)-5,5-dimethyl-1,3-dioxane

2-(1-chlorobut-2-enyl)-5,5-dimethyl-1,3-dioxane (PubChem CID 172694094) has the molecular formula C10H17ClO2 and a molecular weight of 204.70 g/mol. Its IUPAC name is 2-(1-chlorobut-2-enyl)-5,5-dimethyl-1,3-dioxane.

Molecular Properties

Compound Name2-(1-chlorobut-2-enyl)-5,5-dimethyl-1,3-dioxane
PubChem CID172694094
Molecular FormulaC10H17ClO2
Molecular Weight204.70 g/mol
Exact Mass204.09
IUPAC Name2-(1-chlorobut-2-enyl)-5,5-dimethyl-1,3-dioxane
SMILESCC=CC(Cl)C1OCC(C)(C)CO1
InChIInChI=1S/C10H17ClO2/c1-4-5-8(11)9-12-6-10(2,3)7-13-9/h4-5,8-9H,6-7H2,1-3H3
InChIKeyCBVCOWOKYXWMAU-UHFFFAOYSA-N
XLogP2.57
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.70
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-methyl-2-[(E,2S)-pent-3-en-2-yl]-5-propyl-1,3-dioxane
CID 15405725
2-(2-iodopropyl)-5,5-dimethyl-1,3-dioxane
CID 11437564
5,5-dimethyl-2-propan-2-yloxane;ethane
CID 142101718
1-(3,3-difluorooxetan-2-yl)pent-3-en-2-ol
CID 151928412
2-(2,6-dimethylheptyl)-5,5-dimethyl-1,3-dioxane
CID 90239347
5,5-dimethyl-2-(1-phenylmethoxyethyl)-1,3-dioxane
CID 67722972
2-[4-[(1E,3E,5E,7E)-8-[4-(5,5-dimethyl-1,3-dioxan-2-yl)phenyl]octa-1,3,5,7-tetraenyl]phenyl]-5,5-dimethyl-1,3-dioxane
CID 10528957
(5S)-2,2-dimethyl-5-[(E,1S)-1-phenylbut-2-enyl]oxolane
CID 101378535
2-ethoxy-5,5-dimethyl-1,3-dioxane
CID 11137431
3,3-dimethyl-2-(2-methylpropyl)oxetane
CID 171398553
4,4,5,5-tetramethyl-2-[(Z)-pent-3-en-2-yl]-1,3,2-dioxaborolane
CID 57416198
(2R)-4,4-dimethyloxolane-2-carbaldehyde
CID 129451617

Frequently Asked Questions

What is the IUPAC name of 2-(1-chlorobut-2-enyl)-5,5-dimethyl-1,3-dioxane?
The IUPAC name of 2-(1-chlorobut-2-enyl)-5,5-dimethyl-1,3-dioxane (CID 172694094) is 2-(1-chlorobut-2-enyl)-5,5-dimethyl-1,3-dioxane.
What is the SMILES notation for 2-(1-chlorobut-2-enyl)-5,5-dimethyl-1,3-dioxane?
The canonical SMILES for 2-(1-chlorobut-2-enyl)-5,5-dimethyl-1,3-dioxane is CC=CC(Cl)C1OCC(C)(C)CO1.
What is the InChIKey of 2-(1-chlorobut-2-enyl)-5,5-dimethyl-1,3-dioxane?
The InChIKey is CBVCOWOKYXWMAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17ClO2/c1-4-5-8(11)9-12-6-10(2,3)7-13-9/h4-5,8-9H,6-7H2,1-3H3.
What are the key properties of 2-(1-chlorobut-2-enyl)-5,5-dimethyl-1,3-dioxane?
2-(1-chlorobut-2-enyl)-5,5-dimethyl-1,3-dioxane has a molecular weight of 204.70 g/mol, XLogP of 2.57, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chlorobut-2-enyl)-5,5-dimethyl-1,3-dioxane is sourced from PubChem (CID 172694094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).