ethyl 4-formyl-2-methoxy-6-methylbenzoate

C12H14O4 — CID 171024646

IUPACethyl 4-formyl-2-methoxy-6-methylbenzoate
SMILESCCOC(=O)c1c(C)cc(C=O)cc1OC
InChIInChI=1S/C12H14O4/c1-4-16-12(14)11-8(2)5-9(7-13)6-10(11)15-3/h5-7H,4H2,1-3H3
InChIKeyYQUQCOZCDJZHMC-UHFFFAOYSA-N
MW222.24 g/mol
LogP1.99
Rot. Bonds4

About ethyl 4-formyl-2-methoxy-6-methylbenzoate

ethyl 4-formyl-2-methoxy-6-methylbenzoate (PubChem CID 171024646) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is ethyl 4-formyl-2-methoxy-6-methylbenzoate.

Molecular Properties

Compound Nameethyl 4-formyl-2-methoxy-6-methylbenzoate
PubChem CID171024646
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Nameethyl 4-formyl-2-methoxy-6-methylbenzoate
SMILESCCOC(=O)c1c(C)cc(C=O)cc1OC
InChIInChI=1S/C12H14O4/c1-4-16-12(14)11-8(2)5-9(7-13)6-10(11)15-3/h5-7H,4H2,1-3H3
InChIKeyYQUQCOZCDJZHMC-UHFFFAOYSA-N
XLogP1.99
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-formyl-2-hydroxy-3-methoxybenzoate
CID 76851767
ethyl 4-iodo-2,6-dimethoxybenzoate
CID 22933011
ethyl 3-chloro-2-formyl-4,6-dimethoxybenzoate
CID 102368936
ethyl 3-(4-formyl-2,6-dimethoxyphenyl)prop-2-enoate
CID 169481017
1-O-ethyl 4-O-methyl 2,6-dimethoxybenzene-1,4-dicarboxylate
CID 11402920
ethyl 4-(5-formyl-2,3-dimethoxyphenyl)benzoate
CID 134840872
ethyl 3-methoxy-5-methylpyridine-4-carboxylate
CID 171030458
3-ethoxy-4-hydroxy-5-methoxybenzaldehyde
CID 58629750
ethyl 3-iodo-4,6-dimethoxy-2-methylbenzoate
CID 10871806
ethyl 5-formyl-3-methylpyridine-2-carboxylate
CID 145295306
ethyl 4-(3,4-dimethoxyphenyl)-2,6-dimethylbenzoate
CID 14570140
3-methoxy-5-methyl-4-pentylbenzaldehyde
CID 165123524

Frequently Asked Questions

What is the IUPAC name of ethyl 4-formyl-2-methoxy-6-methylbenzoate?
The IUPAC name of ethyl 4-formyl-2-methoxy-6-methylbenzoate (CID 171024646) is ethyl 4-formyl-2-methoxy-6-methylbenzoate.
What is the SMILES notation for ethyl 4-formyl-2-methoxy-6-methylbenzoate?
The canonical SMILES for ethyl 4-formyl-2-methoxy-6-methylbenzoate is CCOC(=O)c1c(C)cc(C=O)cc1OC.
What is the InChIKey of ethyl 4-formyl-2-methoxy-6-methylbenzoate?
The InChIKey is YQUQCOZCDJZHMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4/c1-4-16-12(14)11-8(2)5-9(7-13)6-10(11)15-3/h5-7H,4H2,1-3H3.
What are the key properties of ethyl 4-formyl-2-methoxy-6-methylbenzoate?
ethyl 4-formyl-2-methoxy-6-methylbenzoate has a molecular weight of 222.24 g/mol, XLogP of 1.99, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-formyl-2-methoxy-6-methylbenzoate is sourced from PubChem (CID 171024646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).