2-chloro-3-methyloxirane;4-propylphenol

C12H17ClO2 — CID 174468610

IUPAC2-chloro-3-methyloxirane;4-propylphenol
SMILESCC1OC1Cl.CCCc1ccc(O)cc1
InChIInChI=1S/C9H12O.C3H5ClO/c1-2-3-8-4-6-9(10)7-5-8;1-2-3(4)5-2/h4-7,10H,2-3H2,1H3;2-3H,1H3
InChIKeyBIQLOALIEOEOCO-UHFFFAOYSA-N
MW228.72 g/mol
LogP3.31
Rot. Bonds2

About 2-chloro-3-methyloxirane;4-propylphenol

2-chloro-3-methyloxirane;4-propylphenol (PubChem CID 174468610) has the molecular formula C12H17ClO2 and a molecular weight of 228.72 g/mol. Its IUPAC name is 2-chloro-3-methyloxirane;4-propylphenol.

Molecular Properties

Compound Name2-chloro-3-methyloxirane;4-propylphenol
PubChem CID174468610
Molecular FormulaC12H17ClO2
Molecular Weight228.72 g/mol
Exact Mass228.09
IUPAC Name2-chloro-3-methyloxirane;4-propylphenol
SMILESCC1OC1Cl.CCCc1ccc(O)cc1
InChIInChI=1S/C9H12O.C3H5ClO/c1-2-3-8-4-6-9(10)7-5-8;1-2-3(4)5-2/h4-7,10H,2-3H2,1H3;2-3H,1H3
InChIKeyBIQLOALIEOEOCO-UHFFFAOYSA-N
XLogP3.31
TPSA32.76 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.72
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-methyloxirane;4-propylphenol?
The IUPAC name of 2-chloro-3-methyloxirane;4-propylphenol (CID 174468610) is 2-chloro-3-methyloxirane;4-propylphenol.
What is the SMILES notation for 2-chloro-3-methyloxirane;4-propylphenol?
The canonical SMILES for 2-chloro-3-methyloxirane;4-propylphenol is CC1OC1Cl.CCCc1ccc(O)cc1.
What is the InChIKey of 2-chloro-3-methyloxirane;4-propylphenol?
The InChIKey is BIQLOALIEOEOCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O.C3H5ClO/c1-2-3-8-4-6-9(10)7-5-8;1-2-3(4)5-2/h4-7,10H,2-3H2,1H3;2-3H,1H3.
What are the key properties of 2-chloro-3-methyloxirane;4-propylphenol?
2-chloro-3-methyloxirane;4-propylphenol has a molecular weight of 228.72 g/mol, XLogP of 3.31, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-methyloxirane;4-propylphenol is sourced from PubChem (CID 174468610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).