4-(chloromethyl)-2-(4-methylcyclohex-3-en-1-yl)-1,3-dioxolane

C11H17ClO2 — CID 13435636

IUPAC4-(chloromethyl)-2-(4-methylcyclohex-3-en-1-yl)-1,3-dioxolane
SMILESCC1=CCC(C2OCC(CCl)O2)CC1
InChIInChI=1S/C11H17ClO2/c1-8-2-4-9(5-3-8)11-13-7-10(6-12)14-11/h2,9-11H,3-7H2,1H3
InChIKeyWZZXQLUDDJEOMY-UHFFFAOYSA-N
MW216.71 g/mol
LogP2.71
Rot. Bonds2

About 4-(chloromethyl)-2-(4-methylcyclohex-3-en-1-yl)-1,3-dioxolane

4-(chloromethyl)-2-(4-methylcyclohex-3-en-1-yl)-1,3-dioxolane (PubChem CID 13435636) has the molecular formula C11H17ClO2 and a molecular weight of 216.71 g/mol. Its IUPAC name is 4-(chloromethyl)-2-(4-methylcyclohex-3-en-1-yl)-1,3-dioxolane.

Molecular Properties

Compound Name4-(chloromethyl)-2-(4-methylcyclohex-3-en-1-yl)-1,3-dioxolane
PubChem CID13435636
Molecular FormulaC11H17ClO2
Molecular Weight216.71 g/mol
Exact Mass216.09
IUPAC Name4-(chloromethyl)-2-(4-methylcyclohex-3-en-1-yl)-1,3-dioxolane
SMILESCC1=CCC(C2OCC(CCl)O2)CC1
InChIInChI=1S/C11H17ClO2/c1-8-2-4-9(5-3-8)11-13-7-10(6-12)14-11/h2,9-11H,3-7H2,1H3
InChIKeyWZZXQLUDDJEOMY-UHFFFAOYSA-N
XLogP2.71
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.71
LogP ≤ 52.71
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

2-(4-methylcyclohex-3-en-1-yl)oxirane
CID 140666756
(2R,4R)-4-(chloromethyl)-2-[(1R,2S,6R)-2,4,6-trimethylcyclohex-3-en-1-yl]-1,3-dioxolane
CID 11900414
4-(chloromethyl)-2-(2,4,6-trimethylcyclohex-3-en-1-yl)-1,3-dioxolane
CID 3115175
2-[5-(4-methylcyclohex-3-en-1-yl)-1,3-dioxan-2-yl]-5-[(6-methylthian-3-yl)methyliodanuidyl]-1,3-dioxane
CID 145301563
(5R)-5-methyl-2-[(2S)-5-[(1R)-4-methylcyclohex-3-en-1-yl]oxan-2-yl]oxane
CID 155378283
2-(2-bicyclo[2.2.1]heptanyl)-4-(chloromethyl)-1,3-dioxolane
CID 130608231
2-(chloro(113C)methyl)(2,3-13C2)oxirane
CID 76973011
4-(2-chloroethoxymethyl)-2-cyclohex-3-en-1-yl-1,3-dioxolane
CID 15716614
2-[[5-(4-methylcyclohex-3-en-1-yl)oxan-2-yl]methyl]-5-[2-(4-methylcyclohexyl)ethyl]oxane
CID 163972403
(2S,4R)-4-(chloromethyl)-2-[(1R,6S)-6-methyl-4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]-1,3-dioxolane
CID 98367353
(2-cyclopropyl-1,3-dioxolan-4-yl)methanol
CID 115094726
(2S,4S)-4-(chloromethyl)-2-(5-methylthiophen-2-yl)-1,3-dioxolane
CID 97301275

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-2-(4-methylcyclohex-3-en-1-yl)-1,3-dioxolane?
The IUPAC name of 4-(chloromethyl)-2-(4-methylcyclohex-3-en-1-yl)-1,3-dioxolane (CID 13435636) is 4-(chloromethyl)-2-(4-methylcyclohex-3-en-1-yl)-1,3-dioxolane.
What is the SMILES notation for 4-(chloromethyl)-2-(4-methylcyclohex-3-en-1-yl)-1,3-dioxolane?
The canonical SMILES for 4-(chloromethyl)-2-(4-methylcyclohex-3-en-1-yl)-1,3-dioxolane is CC1=CCC(C2OCC(CCl)O2)CC1.
What is the InChIKey of 4-(chloromethyl)-2-(4-methylcyclohex-3-en-1-yl)-1,3-dioxolane?
The InChIKey is WZZXQLUDDJEOMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17ClO2/c1-8-2-4-9(5-3-8)11-13-7-10(6-12)14-11/h2,9-11H,3-7H2,1H3.
What are the key properties of 4-(chloromethyl)-2-(4-methylcyclohex-3-en-1-yl)-1,3-dioxolane?
4-(chloromethyl)-2-(4-methylcyclohex-3-en-1-yl)-1,3-dioxolane has a molecular weight of 216.71 g/mol, XLogP of 2.71, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-2-(4-methylcyclohex-3-en-1-yl)-1,3-dioxolane is sourced from PubChem (CID 13435636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).