1-chloro-4-[2-(methoxymethoxymethyl)but-3-enyl]benzene

C13H17ClO2 — CID 155409582

IUPAC1-chloro-4-[2-(methoxymethoxymethyl)but-3-enyl]benzene
SMILESC=CC(COCOC)Cc1ccc(Cl)cc1
InChIInChI=1S/C13H17ClO2/c1-3-11(9-16-10-15-2)8-12-4-6-13(14)7-5-12/h3-7,11H,1,8-10H2,2H3
InChIKeyLXCXNVSMWIIAEG-UHFFFAOYSA-N
MW240.73 g/mol
LogP3.31
Rot. Bonds7

About 1-chloro-4-[2-(methoxymethoxymethyl)but-3-enyl]benzene

1-chloro-4-[2-(methoxymethoxymethyl)but-3-enyl]benzene (PubChem CID 155409582) has the molecular formula C13H17ClO2 and a molecular weight of 240.73 g/mol. Its IUPAC name is 1-chloro-4-[2-(methoxymethoxymethyl)but-3-enyl]benzene.

Molecular Properties

Compound Name1-chloro-4-[2-(methoxymethoxymethyl)but-3-enyl]benzene
PubChem CID155409582
Molecular FormulaC13H17ClO2
Molecular Weight240.73 g/mol
Exact Mass240.09
IUPAC Name1-chloro-4-[2-(methoxymethoxymethyl)but-3-enyl]benzene
SMILESC=CC(COCOC)Cc1ccc(Cl)cc1
InChIInChI=1S/C13H17ClO2/c1-3-11(9-16-10-15-2)8-12-4-6-13(14)7-5-12/h3-7,11H,1,8-10H2,2H3
InChIKeyLXCXNVSMWIIAEG-UHFFFAOYSA-N
XLogP3.31
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.73
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-4-(2-methylbut-3-enyl)benzene
CID 83931184
N-[1-(4-chlorophenyl)propan-2-yl]but-3-en-2-amine
CID 115898593
1-(4-chlorophenyl)-2-(4-methoxyphenyl)-N-methylethanamine
CID 43481478
1-[2,2-bis(dimethoxyphosphoryl)ethyl]-4-chlorobenzene
CID 10193691
2-[(4-chlorophenyl)methyl]-3-ethoxypropanoic acid
CID 103984127
4-[1-[(4-chlorophenyl)methoxy]prop-2-enoxymethyl]-1,2-dimethoxybenzene
CID 25215400
2-[(4-chlorophenyl)methyl]-3-methoxy-N-(2-methoxyethyl)propan-1-amine
CID 103984648
1,4-bis(methoxymethoxymethyl)benzene
CID 121009952
1-(4-chlorophenyl)propan-2-amine
CID 3127
[(2R)-1-(4-chlorophenyl)propan-2-yl]azanium
CID 6927062
1-(4-chlorophenyl)-3-(4-methoxyphenyl)propan-2-ol
CID 61375521
1-chloro-4-(2-nitrosopropyl)benzene
CID 134994118

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-[2-(methoxymethoxymethyl)but-3-enyl]benzene?
The IUPAC name of 1-chloro-4-[2-(methoxymethoxymethyl)but-3-enyl]benzene (CID 155409582) is 1-chloro-4-[2-(methoxymethoxymethyl)but-3-enyl]benzene.
What is the SMILES notation for 1-chloro-4-[2-(methoxymethoxymethyl)but-3-enyl]benzene?
The canonical SMILES for 1-chloro-4-[2-(methoxymethoxymethyl)but-3-enyl]benzene is C=CC(COCOC)Cc1ccc(Cl)cc1.
What is the InChIKey of 1-chloro-4-[2-(methoxymethoxymethyl)but-3-enyl]benzene?
The InChIKey is LXCXNVSMWIIAEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO2/c1-3-11(9-16-10-15-2)8-12-4-6-13(14)7-5-12/h3-7,11H,1,8-10H2,2H3.
What are the key properties of 1-chloro-4-[2-(methoxymethoxymethyl)but-3-enyl]benzene?
1-chloro-4-[2-(methoxymethoxymethyl)but-3-enyl]benzene has a molecular weight of 240.73 g/mol, XLogP of 3.31, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-[2-(methoxymethoxymethyl)but-3-enyl]benzene is sourced from PubChem (CID 155409582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).