2-(2-chloro-4-methylpent-3-enyl)oxirane

C8H13ClO — CID 174816443

IUPAC2-(2-chloro-4-methylpent-3-enyl)oxirane
SMILESCC(C)=CC(Cl)CC1CO1
InChIInChI=1S/C8H13ClO/c1-6(2)3-7(9)4-8-5-10-8/h3,7-8H,4-5H2,1-2H3
InChIKeyIWIYUXISLPEUCR-UHFFFAOYSA-N
MW160.64 g/mol
LogP2.35
Rot. Bonds3

About 2-(2-chloro-4-methylpent-3-enyl)oxirane

2-(2-chloro-4-methylpent-3-enyl)oxirane (PubChem CID 174816443) has the molecular formula C8H13ClO and a molecular weight of 160.64 g/mol. Its IUPAC name is 2-(2-chloro-4-methylpent-3-enyl)oxirane.

Molecular Properties

Compound Name2-(2-chloro-4-methylpent-3-enyl)oxirane
PubChem CID174816443
Molecular FormulaC8H13ClO
Molecular Weight160.64 g/mol
Exact Mass160.07
IUPAC Name2-(2-chloro-4-methylpent-3-enyl)oxirane
SMILESCC(C)=CC(Cl)CC1CO1
InChIInChI=1S/C8H13ClO/c1-6(2)3-7(9)4-8-5-10-8/h3,7-8H,4-5H2,1-2H3
InChIKeyIWIYUXISLPEUCR-UHFFFAOYSA-N
XLogP2.35
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.64
LogP ≤ 52.35
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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2-(2-chloropropyl)oxirane
CID 22340851
2-(2-chloro-2-polanylethyl)oxirane
CID 175248511
2-(oxiran-2-yl)ethane-1,1-diol
CID 156784168
[5-(2-methylpropyl)-1,4-dioxan-2-yl]methanol
CID 153300794
2-[4-(oxiran-2-yl)-2,3-bis(oxiran-2-ylmethyl)butyl]oxirane
CID 175008248
1-chloro-3-(oxiran-2-yl)propan-2-ol
CID 24755102
4-methyl-1-(oxiran-2-yl)pentan-2-ol
CID 102308160
2-methylbut-2-ene;2-(oxiran-2-ylmethoxymethyl)oxirane
CID 87813388
2-(2-methylbutyl)oxirane
CID 534610
2-methylpropan-1-ol;oxiran-2-ylmethanol
CID 174774669
oxiran-2-ylmethanol;propane
CID 91466926
oxiran-2-ylmethyl (E)-2,4-dimethylpent-2-enoate
CID 166173884

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-methylpent-3-enyl)oxirane?
The IUPAC name of 2-(2-chloro-4-methylpent-3-enyl)oxirane (CID 174816443) is 2-(2-chloro-4-methylpent-3-enyl)oxirane.
What is the SMILES notation for 2-(2-chloro-4-methylpent-3-enyl)oxirane?
The canonical SMILES for 2-(2-chloro-4-methylpent-3-enyl)oxirane is CC(C)=CC(Cl)CC1CO1.
What is the InChIKey of 2-(2-chloro-4-methylpent-3-enyl)oxirane?
The InChIKey is IWIYUXISLPEUCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13ClO/c1-6(2)3-7(9)4-8-5-10-8/h3,7-8H,4-5H2,1-2H3.
What are the key properties of 2-(2-chloro-4-methylpent-3-enyl)oxirane?
2-(2-chloro-4-methylpent-3-enyl)oxirane has a molecular weight of 160.64 g/mol, XLogP of 2.35, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-methylpent-3-enyl)oxirane is sourced from PubChem (CID 174816443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).