3-ethoxy-6-methylphthalaldehyde

C11H12O3 — CID 171004125

IUPAC3-ethoxy-6-methylphthalaldehyde
SMILESCCOc1ccc(C)c(C=O)c1C=O
InChIInChI=1S/C11H12O3/c1-3-14-11-5-4-8(2)9(6-12)10(11)7-13/h4-7H,3H2,1-2H3
InChIKeyRXSWOZYSIMSHOR-UHFFFAOYSA-N
MW192.21 g/mol
LogP2.02
Rot. Bonds4

About 3-ethoxy-6-methylphthalaldehyde

3-ethoxy-6-methylphthalaldehyde (PubChem CID 171004125) has the molecular formula C11H12O3 and a molecular weight of 192.21 g/mol. Its IUPAC name is 3-ethoxy-6-methylphthalaldehyde.

Molecular Properties

Compound Name3-ethoxy-6-methylphthalaldehyde
PubChem CID171004125
Molecular FormulaC11H12O3
Molecular Weight192.21 g/mol
Exact Mass192.08
IUPAC Name3-ethoxy-6-methylphthalaldehyde
SMILESCCOc1ccc(C)c(C=O)c1C=O
InChIInChI=1S/C11H12O3/c1-3-14-11-5-4-8(2)9(6-12)10(11)7-13/h4-7H,3H2,1-2H3
InChIKeyRXSWOZYSIMSHOR-UHFFFAOYSA-N
XLogP2.02
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.21
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethane;2-ethoxy-4-methylpyridine-3-carbaldehyde
CID 143458093
3-ethoxy-6-hydroxy-2-methoxybenzaldehyde
CID 134891938
2-methoxy-6-(methoxymethoxy)-3-methylbenzaldehyde
CID 86226921
2-[3-(2-formyl-3-methylphenoxy)-2,2-bis[(2-formyl-3-methylphenoxy)methyl]propoxy]-6-methylbenzaldehyde
CID 102134444
2,6-dimethylbenzaldehyde
CID 159545887
4-ethoxy-2,3-difluorobenzaldehyde
CID 14495625
2-ethoxy-4,6-dihydroxybenzaldehyde
CID 130024854
4-ethoxy-2,3-dihydroxybenzaldehyde
CID 44887021
4-ethoxy-3-ethylbenzaldehyde
CID 53410104
1,4-diethoxynaphthalene-2,3-dicarbaldehyde
CID 88868655
6-ethoxy-2,3-dimethylphenol
CID 119015224
2-methyl-6-(3-methylbut-2-enoxy)benzaldehyde
CID 101239649

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-6-methylphthalaldehyde?
The IUPAC name of 3-ethoxy-6-methylphthalaldehyde (CID 171004125) is 3-ethoxy-6-methylphthalaldehyde.
What is the SMILES notation for 3-ethoxy-6-methylphthalaldehyde?
The canonical SMILES for 3-ethoxy-6-methylphthalaldehyde is CCOc1ccc(C)c(C=O)c1C=O.
What is the InChIKey of 3-ethoxy-6-methylphthalaldehyde?
The InChIKey is RXSWOZYSIMSHOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O3/c1-3-14-11-5-4-8(2)9(6-12)10(11)7-13/h4-7H,3H2,1-2H3.
What are the key properties of 3-ethoxy-6-methylphthalaldehyde?
3-ethoxy-6-methylphthalaldehyde has a molecular weight of 192.21 g/mol, XLogP of 2.02, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-6-methylphthalaldehyde is sourced from PubChem (CID 171004125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).