methyl 4-[2-(chloromethyl)-3-methylbut-1-enyl]benzoate

C14H17ClO2 — CID 79335156

IUPACmethyl 4-[2-(chloromethyl)-3-methylbut-1-enyl]benzoate
SMILESCOC(=O)c1ccc(C=C(CCl)C(C)C)cc1
InChIInChI=1S/C14H17ClO2/c1-10(2)13(9-15)8-11-4-6-12(7-5-11)14(16)17-3/h4-8,10H,9H2,1-3H3
InChIKeyXRYICRGSWFKQBW-UHFFFAOYSA-N
MW252.74 g/mol
LogP3.75
Rot. Bonds4

About methyl 4-[2-(chloromethyl)-3-methylbut-1-enyl]benzoate

methyl 4-[2-(chloromethyl)-3-methylbut-1-enyl]benzoate (PubChem CID 79335156) has the molecular formula C14H17ClO2 and a molecular weight of 252.74 g/mol. Its IUPAC name is methyl 4-[2-(chloromethyl)-3-methylbut-1-enyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-(chloromethyl)-3-methylbut-1-enyl]benzoate
PubChem CID79335156
Molecular FormulaC14H17ClO2
Molecular Weight252.74 g/mol
Exact Mass252.09
IUPAC Namemethyl 4-[2-(chloromethyl)-3-methylbut-1-enyl]benzoate
SMILESCOC(=O)c1ccc(C=C(CCl)C(C)C)cc1
InChIInChI=1S/C14H17ClO2/c1-10(2)13(9-15)8-11-4-6-12(7-5-11)14(16)17-3/h4-8,10H,9H2,1-3H3
InChIKeyXRYICRGSWFKQBW-UHFFFAOYSA-N
XLogP3.75
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.74
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(3-hydroxy-2-methylprop-1-enyl)benzoate
CID 79335128
methyl 4-[2-methyl-3-(2-methylpropylamino)prop-1-enyl]benzoate
CID 79337977
1-[2-(chloromethyl)-3-methylbut-1-enyl]-4-ethoxybenzene
CID 79334247
methyl 4-[(Z)-3-methylbut-1-enyl]benzoate
CID 11321666
methyl 4-[(E,3S)-3-hydroxybut-1-enyl]benzoate
CID 177480550
ethane;methyl 4-formylbenzoate
CID 91069506
dimethyl benzene-1,4-dicarboxylate;ethane-1,2-diol
CID 19938676
methyl 4-but-1-enylbenzoate
CID 69135322
methyl 4-[3-bromo-2-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]benzoate
CID 174581522
methyl 4-[(E)-[(4-methoxycarbonylphenyl)-[(E)-(4-methoxycarbonylphenyl)methylideneamino]methyl]iminomethyl]benzoate
CID 53473073
4-[(E)-2-(4-methoxycarbonylphenyl)ethenyl]benzoic acid
CID 59310556
methyl 4-[(1Z,3Z)-4-chlorobuta-1,3-dienyl]benzoate
CID 177400447

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(chloromethyl)-3-methylbut-1-enyl]benzoate?
The IUPAC name of methyl 4-[2-(chloromethyl)-3-methylbut-1-enyl]benzoate (CID 79335156) is methyl 4-[2-(chloromethyl)-3-methylbut-1-enyl]benzoate.
What is the SMILES notation for methyl 4-[2-(chloromethyl)-3-methylbut-1-enyl]benzoate?
The canonical SMILES for methyl 4-[2-(chloromethyl)-3-methylbut-1-enyl]benzoate is COC(=O)c1ccc(C=C(CCl)C(C)C)cc1.
What is the InChIKey of methyl 4-[2-(chloromethyl)-3-methylbut-1-enyl]benzoate?
The InChIKey is XRYICRGSWFKQBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClO2/c1-10(2)13(9-15)8-11-4-6-12(7-5-11)14(16)17-3/h4-8,10H,9H2,1-3H3.
What are the key properties of methyl 4-[2-(chloromethyl)-3-methylbut-1-enyl]benzoate?
methyl 4-[2-(chloromethyl)-3-methylbut-1-enyl]benzoate has a molecular weight of 252.74 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(chloromethyl)-3-methylbut-1-enyl]benzoate is sourced from PubChem (CID 79335156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).