methyl 5-[(E)-3-methoxyprop-1-enyl]-2,3-dimethylbenzoate

C14H18O3 — CID 70497670

IUPACmethyl 5-[(E)-3-methoxyprop-1-enyl]-2,3-dimethylbenzoate
SMILESCOC/C=C/c1cc(C)c(C)c(C(=O)OC)c1
InChIInChI=1S/C14H18O3/c1-10-8-12(6-5-7-16-3)9-13(11(10)2)14(15)17-4/h5-6,8-9H,7H2,1-4H3/b6-5+
InChIKeyKGWKPIOGKFBIAM-AATRIKPKSA-N
MW234.29 g/mol
LogP2.75
Rot. Bonds4

About methyl 5-[(E)-3-methoxyprop-1-enyl]-2,3-dimethylbenzoate

methyl 5-[(E)-3-methoxyprop-1-enyl]-2,3-dimethylbenzoate (PubChem CID 70497670) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is methyl 5-[(E)-3-methoxyprop-1-enyl]-2,3-dimethylbenzoate.

Molecular Properties

Compound Namemethyl 5-[(E)-3-methoxyprop-1-enyl]-2,3-dimethylbenzoate
PubChem CID70497670
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Namemethyl 5-[(E)-3-methoxyprop-1-enyl]-2,3-dimethylbenzoate
SMILESCOC/C=C/c1cc(C)c(C)c(C(=O)OC)c1
InChIInChI=1S/C14H18O3/c1-10-8-12(6-5-7-16-3)9-13(11(10)2)14(15)17-4/h5-6,8-9H,7H2,1-4H3/b6-5+
InChIKeyKGWKPIOGKFBIAM-AATRIKPKSA-N
XLogP2.75
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3,5-bis[(E)-3-methoxyprop-1-enyl]benzoate
CID 57456870
methyl 3-amino-5-(3-bromoprop-1-enyl)-2-methylbenzoate
CID 169476319
methyl 4-[(E)-3-methoxyprop-1-enyl]benzoate
CID 23294752
methyl 5-(4-hydroxybut-1-enyl)-2-methyl-3-nitrobenzoate
CID 170477519
4-(3-methoxycarbonyl-4-methyl-5-nitrophenyl)but-3-enoic acid
CID 170484510
methyl 5-(4-acetamidobut-1-enyl)-3-amino-2-methylbenzoate
CID 170489571
4-(3-methoxycarbonyl-4-methylphenyl)but-3-enoic acid
CID 170484083
methyl 5-chlorosulfonyl-2,3-dimethylbenzoate
CID 43436740
methyl 5-(2-hydroxyethyl)-2,3-dimethylbenzoate
CID 66956173
methyl 5-(4-amino-4-oxobut-1-enyl)-2-methylbenzoate
CID 170798449
3-(3-amino-5-methoxycarbonyl-4-methylphenyl)prop-2-enoic acid
CID 169461014
methyl 5-(4-acetamidobut-1-enyl)-2-methylbenzoate
CID 170489218

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(E)-3-methoxyprop-1-enyl]-2,3-dimethylbenzoate?
The IUPAC name of methyl 5-[(E)-3-methoxyprop-1-enyl]-2,3-dimethylbenzoate (CID 70497670) is methyl 5-[(E)-3-methoxyprop-1-enyl]-2,3-dimethylbenzoate.
What is the SMILES notation for methyl 5-[(E)-3-methoxyprop-1-enyl]-2,3-dimethylbenzoate?
The canonical SMILES for methyl 5-[(E)-3-methoxyprop-1-enyl]-2,3-dimethylbenzoate is COC/C=C/c1cc(C)c(C)c(C(=O)OC)c1.
What is the InChIKey of methyl 5-[(E)-3-methoxyprop-1-enyl]-2,3-dimethylbenzoate?
The InChIKey is KGWKPIOGKFBIAM-AATRIKPKSA-N. The full InChI is InChI=1S/C14H18O3/c1-10-8-12(6-5-7-16-3)9-13(11(10)2)14(15)17-4/h5-6,8-9H,7H2,1-4H3/b6-5+.
What are the key properties of methyl 5-[(E)-3-methoxyprop-1-enyl]-2,3-dimethylbenzoate?
methyl 5-[(E)-3-methoxyprop-1-enyl]-2,3-dimethylbenzoate has a molecular weight of 234.29 g/mol, XLogP of 2.75, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(E)-3-methoxyprop-1-enyl]-2,3-dimethylbenzoate is sourced from PubChem (CID 70497670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).