methyl 2-formyl-3-propoxybenzoate

C12H14O4 — CID 170129671

IUPACmethyl 2-formyl-3-propoxybenzoate
SMILESCCCOc1cccc(C(=O)OC)c1C=O
InChIInChI=1S/C12H14O4/c1-3-7-16-11-6-4-5-9(10(11)8-13)12(14)15-2/h4-6,8H,3,7H2,1-2H3
InChIKeyDOTMVSUJPUKGBY-UHFFFAOYSA-N
MW222.24 g/mol
LogP2.07
Rot. Bonds5

About methyl 2-formyl-3-propoxybenzoate

methyl 2-formyl-3-propoxybenzoate (PubChem CID 170129671) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is methyl 2-formyl-3-propoxybenzoate.

Molecular Properties

Compound Namemethyl 2-formyl-3-propoxybenzoate
PubChem CID170129671
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Namemethyl 2-formyl-3-propoxybenzoate
SMILESCCCOc1cccc(C(=O)OC)c1C=O
InChIInChI=1S/C12H14O4/c1-3-7-16-11-6-4-5-9(10(11)8-13)12(14)15-2/h4-6,8H,3,7H2,1-2H3
InChIKeyDOTMVSUJPUKGBY-UHFFFAOYSA-N
XLogP2.07
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 52.07
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

methyl 2-fluoro-3-propoxybenzoate
CID 146035428
methyl 2-amino-3-butoxybenzoate
CID 61039982
(2-formylphenyl) 2-propoxybenzoate
CID 23011742
methyl 3-cyano-2-propoxybenzoate
CID 70107725
methyl 2,3-bis(2-methoxyethoxy)benzoate
CID 66888836
dimethyl 2-propylbenzene-1,3-dicarboxylate
CID 131888710
methyl 2-[2-[2-(2-methoxycarbonylphenoxy)ethoxy]ethoxy]benzoate
CID 15209322
2-propoxy-N'-(2-propoxybenzoyl)benzohydrazide
CID 4948435
2-hexoxy-6-hydroxybenzaldehyde
CID 153494115
methyl 2-hydroxy-3-[2-[2-[2-(2-hydroxy-3-methoxycarbonylphenoxy)ethoxy]ethoxy]ethoxy]benzoate
CID 100926239
methyl 4-amino-8-propoxyquinoline-3-carboxylate
CID 102614773
methyl 2-(2-aminoethoxy)benzoate
CID 14273287

Frequently Asked Questions

What is the IUPAC name of methyl 2-formyl-3-propoxybenzoate?
The IUPAC name of methyl 2-formyl-3-propoxybenzoate (CID 170129671) is methyl 2-formyl-3-propoxybenzoate.
What is the SMILES notation for methyl 2-formyl-3-propoxybenzoate?
The canonical SMILES for methyl 2-formyl-3-propoxybenzoate is CCCOc1cccc(C(=O)OC)c1C=O.
What is the InChIKey of methyl 2-formyl-3-propoxybenzoate?
The InChIKey is DOTMVSUJPUKGBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4/c1-3-7-16-11-6-4-5-9(10(11)8-13)12(14)15-2/h4-6,8H,3,7H2,1-2H3.
What are the key properties of methyl 2-formyl-3-propoxybenzoate?
methyl 2-formyl-3-propoxybenzoate has a molecular weight of 222.24 g/mol, XLogP of 2.07, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-formyl-3-propoxybenzoate is sourced from PubChem (CID 170129671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).