2-butan-2-yl-2-(chloromethyl)oxolane

C9H17ClO — CID 126987650

IUPAC2-butan-2-yl-2-(chloromethyl)oxolane
SMILESCCC(C)C1(CCl)CCCO1
InChIInChI=1S/C9H17ClO/c1-3-8(2)9(7-10)5-4-6-11-9/h8H,3-7H2,1-2H3
InChIKeyIOVLMWPPXYMLPN-UHFFFAOYSA-N
MW176.69 g/mol
LogP2.82
Rot. Bonds3

About 2-butan-2-yl-2-(chloromethyl)oxolane

2-butan-2-yl-2-(chloromethyl)oxolane (PubChem CID 126987650) has the molecular formula C9H17ClO and a molecular weight of 176.69 g/mol. Its IUPAC name is 2-butan-2-yl-2-(chloromethyl)oxolane.

Molecular Properties

Compound Name2-butan-2-yl-2-(chloromethyl)oxolane
PubChem CID126987650
Molecular FormulaC9H17ClO
Molecular Weight176.69 g/mol
Exact Mass176.10
IUPAC Name2-butan-2-yl-2-(chloromethyl)oxolane
SMILESCCC(C)C1(CCl)CCCO1
InChIInChI=1S/C9H17ClO/c1-3-8(2)9(7-10)5-4-6-11-9/h8H,3-7H2,1-2H3
InChIKeyIOVLMWPPXYMLPN-UHFFFAOYSA-N
XLogP2.82
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.69
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-butan-2-yl-2-(chloromethyl)oxolane?
The IUPAC name of 2-butan-2-yl-2-(chloromethyl)oxolane (CID 126987650) is 2-butan-2-yl-2-(chloromethyl)oxolane.
What is the SMILES notation for 2-butan-2-yl-2-(chloromethyl)oxolane?
The canonical SMILES for 2-butan-2-yl-2-(chloromethyl)oxolane is CCC(C)C1(CCl)CCCO1.
What is the InChIKey of 2-butan-2-yl-2-(chloromethyl)oxolane?
The InChIKey is IOVLMWPPXYMLPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17ClO/c1-3-8(2)9(7-10)5-4-6-11-9/h8H,3-7H2,1-2H3.
What are the key properties of 2-butan-2-yl-2-(chloromethyl)oxolane?
2-butan-2-yl-2-(chloromethyl)oxolane has a molecular weight of 176.69 g/mol, XLogP of 2.82, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-yl-2-(chloromethyl)oxolane is sourced from PubChem (CID 126987650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).