2-but-3-en-2-yl-4-chloro-1-(methoxymethoxy)benzene

C12H15ClO2 — CID 57057380

IUPAC2-but-3-en-2-yl-4-chloro-1-(methoxymethoxy)benzene
SMILESC=CC(C)c1cc(Cl)ccc1OCOC
InChIInChI=1S/C12H15ClO2/c1-4-9(2)11-7-10(13)5-6-12(11)15-8-14-3/h4-7,9H,1,8H2,2-3H3
InChIKeyLLCWTHPHXSBLTA-UHFFFAOYSA-N
MW226.70 g/mol
LogP3.61
Rot. Bonds5

About 2-but-3-en-2-yl-4-chloro-1-(methoxymethoxy)benzene

2-but-3-en-2-yl-4-chloro-1-(methoxymethoxy)benzene (PubChem CID 57057380) has the molecular formula C12H15ClO2 and a molecular weight of 226.70 g/mol. Its IUPAC name is 2-but-3-en-2-yl-4-chloro-1-(methoxymethoxy)benzene.

Molecular Properties

Compound Name2-but-3-en-2-yl-4-chloro-1-(methoxymethoxy)benzene
PubChem CID57057380
Molecular FormulaC12H15ClO2
Molecular Weight226.70 g/mol
Exact Mass226.08
IUPAC Name2-but-3-en-2-yl-4-chloro-1-(methoxymethoxy)benzene
SMILESC=CC(C)c1cc(Cl)ccc1OCOC
InChIInChI=1S/C12H15ClO2/c1-4-9(2)11-7-10(13)5-6-12(11)15-8-14-3/h4-7,9H,1,8H2,2-3H3
InChIKeyLLCWTHPHXSBLTA-UHFFFAOYSA-N
XLogP3.61
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.70
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-but-3-en-2-yl-4-chloro-1-(methoxymethoxy)benzene?
The IUPAC name of 2-but-3-en-2-yl-4-chloro-1-(methoxymethoxy)benzene (CID 57057380) is 2-but-3-en-2-yl-4-chloro-1-(methoxymethoxy)benzene.
What is the SMILES notation for 2-but-3-en-2-yl-4-chloro-1-(methoxymethoxy)benzene?
The canonical SMILES for 2-but-3-en-2-yl-4-chloro-1-(methoxymethoxy)benzene is C=CC(C)c1cc(Cl)ccc1OCOC.
What is the InChIKey of 2-but-3-en-2-yl-4-chloro-1-(methoxymethoxy)benzene?
The InChIKey is LLCWTHPHXSBLTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClO2/c1-4-9(2)11-7-10(13)5-6-12(11)15-8-14-3/h4-7,9H,1,8H2,2-3H3.
What are the key properties of 2-but-3-en-2-yl-4-chloro-1-(methoxymethoxy)benzene?
2-but-3-en-2-yl-4-chloro-1-(methoxymethoxy)benzene has a molecular weight of 226.70 g/mol, XLogP of 3.61, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-3-en-2-yl-4-chloro-1-(methoxymethoxy)benzene is sourced from PubChem (CID 57057380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).