2-(4-chlorobutyl)-2-methyl-1,3-dioxolane

C8H15ClO2 — CID 10965102

IUPAC2-(4-chlorobutyl)-2-methyl-1,3-dioxolane
SMILESCC1(CCCCCl)OCCO1
InChIInChI=1S/C8H15ClO2/c1-8(4-2-3-5-9)10-6-7-11-8/h2-7H2,1H3
InChIKeyAFFCAKKBRLTNFX-UHFFFAOYSA-N
MW178.66 g/mol
LogP2.16
Rot. Bonds4

About 2-(4-chlorobutyl)-2-methyl-1,3-dioxolane

2-(4-chlorobutyl)-2-methyl-1,3-dioxolane (PubChem CID 10965102) has the molecular formula C8H15ClO2 and a molecular weight of 178.66 g/mol. Its IUPAC name is 2-(4-chlorobutyl)-2-methyl-1,3-dioxolane.

Molecular Properties

Compound Name2-(4-chlorobutyl)-2-methyl-1,3-dioxolane
PubChem CID10965102
Molecular FormulaC8H15ClO2
Molecular Weight178.66 g/mol
Exact Mass178.08
IUPAC Name2-(4-chlorobutyl)-2-methyl-1,3-dioxolane
SMILESCC1(CCCCCl)OCCO1
InChIInChI=1S/C8H15ClO2/c1-8(4-2-3-5-9)10-6-7-11-8/h2-7H2,1H3
InChIKeyAFFCAKKBRLTNFX-UHFFFAOYSA-N
XLogP2.16
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.66
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorobutyl)-2-methyl-1,3-dioxolane?
The IUPAC name of 2-(4-chlorobutyl)-2-methyl-1,3-dioxolane (CID 10965102) is 2-(4-chlorobutyl)-2-methyl-1,3-dioxolane.
What is the SMILES notation for 2-(4-chlorobutyl)-2-methyl-1,3-dioxolane?
The canonical SMILES for 2-(4-chlorobutyl)-2-methyl-1,3-dioxolane is CC1(CCCCCl)OCCO1.
What is the InChIKey of 2-(4-chlorobutyl)-2-methyl-1,3-dioxolane?
The InChIKey is AFFCAKKBRLTNFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15ClO2/c1-8(4-2-3-5-9)10-6-7-11-8/h2-7H2,1H3.
What are the key properties of 2-(4-chlorobutyl)-2-methyl-1,3-dioxolane?
2-(4-chlorobutyl)-2-methyl-1,3-dioxolane has a molecular weight of 178.66 g/mol, XLogP of 2.16, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorobutyl)-2-methyl-1,3-dioxolane is sourced from PubChem (CID 10965102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).