2-(1-chloropentan-2-yl)oxolane

C9H17ClO — CID 165446589

IUPAC2-(1-chloropentan-2-yl)oxolane
SMILESCCCC(CCl)C1CCCO1
InChIInChI=1S/C9H17ClO/c1-2-4-8(7-10)9-5-3-6-11-9/h8-9H,2-7H2,1H3
InChIKeyRQNMZKXOVPNLAA-UHFFFAOYSA-N
MW176.69 g/mol
LogP2.82
Rot. Bonds4

About 2-(1-chloropentan-2-yl)oxolane

2-(1-chloropentan-2-yl)oxolane (PubChem CID 165446589) has the molecular formula C9H17ClO and a molecular weight of 176.69 g/mol. Its IUPAC name is 2-(1-chloropentan-2-yl)oxolane.

Molecular Properties

Compound Name2-(1-chloropentan-2-yl)oxolane
PubChem CID165446589
Molecular FormulaC9H17ClO
Molecular Weight176.69 g/mol
Exact Mass176.10
IUPAC Name2-(1-chloropentan-2-yl)oxolane
SMILESCCCC(CCl)C1CCCO1
InChIInChI=1S/C9H17ClO/c1-2-4-8(7-10)9-5-3-6-11-9/h8-9H,2-7H2,1H3
InChIKeyRQNMZKXOVPNLAA-UHFFFAOYSA-N
XLogP2.82
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
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-(1-chloropentan-2-yl)oxolane?
The IUPAC name of 2-(1-chloropentan-2-yl)oxolane (CID 165446589) is 2-(1-chloropentan-2-yl)oxolane.
What is the SMILES notation for 2-(1-chloropentan-2-yl)oxolane?
The canonical SMILES for 2-(1-chloropentan-2-yl)oxolane is CCCC(CCl)C1CCCO1.
What is the InChIKey of 2-(1-chloropentan-2-yl)oxolane?
The InChIKey is RQNMZKXOVPNLAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17ClO/c1-2-4-8(7-10)9-5-3-6-11-9/h8-9H,2-7H2,1H3.
What are the key properties of 2-(1-chloropentan-2-yl)oxolane?
2-(1-chloropentan-2-yl)oxolane has a molecular weight of 176.69 g/mol, XLogP of 2.82, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloropentan-2-yl)oxolane is sourced from PubChem (CID 165446589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).