methyl 2-[(E)-but-2-enoxy]-5-methylbenzoate

C13H16O3 — CID 59878705

IUPACmethyl 2-[(E)-but-2-enoxy]-5-methylbenzoate
SMILESC/C=C/COc1ccc(C)cc1C(=O)OC
InChIInChI=1S/C13H16O3/c1-4-5-8-16-12-7-6-10(2)9-11(12)13(14)15-3/h4-7,9H,8H2,1-3H3/b5-4+
InChIKeyKBQCXJBOQAFGQY-SNAWJCMRSA-N
MW220.27 g/mol
LogP2.74
Rot. Bonds4

About methyl 2-[(E)-but-2-enoxy]-5-methylbenzoate

methyl 2-[(E)-but-2-enoxy]-5-methylbenzoate (PubChem CID 59878705) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is methyl 2-[(E)-but-2-enoxy]-5-methylbenzoate.

Molecular Properties

Compound Namemethyl 2-[(E)-but-2-enoxy]-5-methylbenzoate
PubChem CID59878705
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Namemethyl 2-[(E)-but-2-enoxy]-5-methylbenzoate
SMILESC/C=C/COc1ccc(C)cc1C(=O)OC
InChIInChI=1S/C13H16O3/c1-4-5-8-16-12-7-6-10(2)9-11(12)13(14)15-3/h4-7,9H,8H2,1-3H3/b5-4+
InChIKeyKBQCXJBOQAFGQY-SNAWJCMRSA-N
XLogP2.74
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(3-hydroxypropoxy)-5-methylbenzoate
CID 110885047
methyl 2-but-3-enoxy-5-methylbenzoate
CID 90317571
(1S)-1-(2-but-2-enoxy-5-methylphenyl)ethanol
CID 78934280
dimethyl 4-prop-2-enoxybenzene-1,3-dicarboxylate
CID 71377210
(1R)-1-(2-but-2-enoxy-5-methylphenyl)ethanol
CID 78931205
methyl 2-but-2-enoxy-4-octoxybenzoate
CID 57075963
2-[(E)-but-2-enoxy]-5-methylbenzenesulfonyl chloride
CID 82909624
methyl 2-[(3-methoxyphenyl)methoxy]-5-methylbenzoate
CID 112828222
ethane;methyl 2-methoxy-5-(4-methylphenyl)benzoate
CID 143170462
methyl 2-(4-methoxybut-2-enoxy)benzoate
CID 54063780
3-methoxycarbonyl-4-prop-2-enoxybenzoic acid
CID 71429807
methyl 2-(4-fluorophenoxy)-5-methylbenzoate
CID 143796271

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(E)-but-2-enoxy]-5-methylbenzoate?
The IUPAC name of methyl 2-[(E)-but-2-enoxy]-5-methylbenzoate (CID 59878705) is methyl 2-[(E)-but-2-enoxy]-5-methylbenzoate.
What is the SMILES notation for methyl 2-[(E)-but-2-enoxy]-5-methylbenzoate?
The canonical SMILES for methyl 2-[(E)-but-2-enoxy]-5-methylbenzoate is C/C=C/COc1ccc(C)cc1C(=O)OC.
What is the InChIKey of methyl 2-[(E)-but-2-enoxy]-5-methylbenzoate?
The InChIKey is KBQCXJBOQAFGQY-SNAWJCMRSA-N. The full InChI is InChI=1S/C13H16O3/c1-4-5-8-16-12-7-6-10(2)9-11(12)13(14)15-3/h4-7,9H,8H2,1-3H3/b5-4+.
What are the key properties of methyl 2-[(E)-but-2-enoxy]-5-methylbenzoate?
methyl 2-[(E)-but-2-enoxy]-5-methylbenzoate has a molecular weight of 220.27 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(E)-but-2-enoxy]-5-methylbenzoate is sourced from PubChem (CID 59878705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).