4-(3-chloro-2-methylprop-1-enyl)oxane

C9H15ClO — CID 79324276

IUPAC4-(3-chloro-2-methylprop-1-enyl)oxane
SMILESCC(=CC1CCOCC1)CCl
InChIInChI=1S/C9H15ClO/c1-8(7-10)6-9-2-4-11-5-3-9/h6,9H,2-5,7H2,1H3
InChIKeyDQQALMAUXJLSGP-UHFFFAOYSA-N
MW174.67 g/mol
LogP2.60
Rot. Bonds2

About 4-(3-chloro-2-methylprop-1-enyl)oxane

4-(3-chloro-2-methylprop-1-enyl)oxane (PubChem CID 79324276) has the molecular formula C9H15ClO and a molecular weight of 174.67 g/mol. Its IUPAC name is 4-(3-chloro-2-methylprop-1-enyl)oxane.

Molecular Properties

Compound Name4-(3-chloro-2-methylprop-1-enyl)oxane
PubChem CID79324276
Molecular FormulaC9H15ClO
Molecular Weight174.67 g/mol
Exact Mass174.08
IUPAC Name4-(3-chloro-2-methylprop-1-enyl)oxane
SMILESCC(=CC1CCOCC1)CCl
InChIInChI=1S/C9H15ClO/c1-8(7-10)6-9-2-4-11-5-3-9/h6,9H,2-5,7H2,1H3
InChIKeyDQQALMAUXJLSGP-UHFFFAOYSA-N
XLogP2.60
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.67
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-2-methylprop-1-enyl)oxane?
The IUPAC name of 4-(3-chloro-2-methylprop-1-enyl)oxane (CID 79324276) is 4-(3-chloro-2-methylprop-1-enyl)oxane.
What is the SMILES notation for 4-(3-chloro-2-methylprop-1-enyl)oxane?
The canonical SMILES for 4-(3-chloro-2-methylprop-1-enyl)oxane is CC(=CC1CCOCC1)CCl.
What is the InChIKey of 4-(3-chloro-2-methylprop-1-enyl)oxane?
The InChIKey is DQQALMAUXJLSGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15ClO/c1-8(7-10)6-9-2-4-11-5-3-9/h6,9H,2-5,7H2,1H3.
What are the key properties of 4-(3-chloro-2-methylprop-1-enyl)oxane?
4-(3-chloro-2-methylprop-1-enyl)oxane has a molecular weight of 174.67 g/mol, XLogP of 2.60, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-2-methylprop-1-enyl)oxane is sourced from PubChem (CID 79324276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).