2-[(E)-3-chloro-2-methylprop-1-enyl]-3,4-dihydro-2H-pyran

C9H13ClO — CID 79323442

IUPAC2-[(E)-3-chloro-2-methylprop-1-enyl]-3,4-dihydro-2H-pyran
SMILESC/C(=C\C1CCC=CO1)CCl
InChIInChI=1S/C9H13ClO/c1-8(7-10)6-9-4-2-3-5-11-9/h3,5-6,9H,2,4,7H2,1H3/b8-6+
InChIKeyMWXPHWNBAMKDJT-SOFGYWHQSA-N
MW172.65 g/mol
LogP2.86
Rot. Bonds2

About 2-[(E)-3-chloro-2-methylprop-1-enyl]-3,4-dihydro-2H-pyran

2-[(E)-3-chloro-2-methylprop-1-enyl]-3,4-dihydro-2H-pyran (PubChem CID 79323442) has the molecular formula C9H13ClO and a molecular weight of 172.65 g/mol. Its IUPAC name is 2-[(E)-3-chloro-2-methylprop-1-enyl]-3,4-dihydro-2H-pyran.

Molecular Properties

Compound Name2-[(E)-3-chloro-2-methylprop-1-enyl]-3,4-dihydro-2H-pyran
PubChem CID79323442
Molecular FormulaC9H13ClO
Molecular Weight172.65 g/mol
Exact Mass172.07
IUPAC Name2-[(E)-3-chloro-2-methylprop-1-enyl]-3,4-dihydro-2H-pyran
SMILESC/C(=C\C1CCC=CO1)CCl
InChIInChI=1S/C9H13ClO/c1-8(7-10)6-9-4-2-3-5-11-9/h3,5-6,9H,2,4,7H2,1H3/b8-6+
InChIKeyMWXPHWNBAMKDJT-SOFGYWHQSA-N
XLogP2.86
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.65
LogP ≤ 52.86
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'}

Analyze 2-[(E)-3-chloro-2-methylprop-1-enyl]-3,4-dihydro-2H-pyran with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3-chloro-2-methylprop-1-enyl]-3,4-dihydro-2H-pyran?
The IUPAC name of 2-[(E)-3-chloro-2-methylprop-1-enyl]-3,4-dihydro-2H-pyran (CID 79323442) is 2-[(E)-3-chloro-2-methylprop-1-enyl]-3,4-dihydro-2H-pyran.
What is the SMILES notation for 2-[(E)-3-chloro-2-methylprop-1-enyl]-3,4-dihydro-2H-pyran?
The canonical SMILES for 2-[(E)-3-chloro-2-methylprop-1-enyl]-3,4-dihydro-2H-pyran is C/C(=C\C1CCC=CO1)CCl.
What is the InChIKey of 2-[(E)-3-chloro-2-methylprop-1-enyl]-3,4-dihydro-2H-pyran?
The InChIKey is MWXPHWNBAMKDJT-SOFGYWHQSA-N. The full InChI is InChI=1S/C9H13ClO/c1-8(7-10)6-9-4-2-3-5-11-9/h3,5-6,9H,2,4,7H2,1H3/b8-6+.
What are the key properties of 2-[(E)-3-chloro-2-methylprop-1-enyl]-3,4-dihydro-2H-pyran?
2-[(E)-3-chloro-2-methylprop-1-enyl]-3,4-dihydro-2H-pyran has a molecular weight of 172.65 g/mol, XLogP of 2.86, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3-chloro-2-methylprop-1-enyl]-3,4-dihydro-2H-pyran is sourced from PubChem (CID 79323442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).