2-(diethylcarbamoyloxy)-4-formyl-3-methylbenzoic acid

C14H17NO5 — CID 54463025

IUPAC2-(diethylcarbamoyloxy)-4-formyl-3-methylbenzoic acid
SMILESCCN(CC)C(=O)Oc1c(C(=O)O)ccc(C=O)c1C
InChIInChI=1S/C14H17NO5/c1-4-15(5-2)14(19)20-12-9(3)10(8-16)6-7-11(12)13(17)18/h6-8H,4-5H2,1-3H3,(H,17,18)
InChIKeyXCXYALMWZWATFL-UHFFFAOYSA-N
MW279.29 g/mol
LogP2.35
Rot. Bonds5

About 2-(diethylcarbamoyloxy)-4-formyl-3-methylbenzoic acid

2-(diethylcarbamoyloxy)-4-formyl-3-methylbenzoic acid (PubChem CID 54463025) has the molecular formula C14H17NO5 and a molecular weight of 279.29 g/mol. Its IUPAC name is 2-(diethylcarbamoyloxy)-4-formyl-3-methylbenzoic acid.

Molecular Properties

Compound Name2-(diethylcarbamoyloxy)-4-formyl-3-methylbenzoic acid
PubChem CID54463025
Molecular FormulaC14H17NO5
Molecular Weight279.29 g/mol
Exact Mass279.11
IUPAC Name2-(diethylcarbamoyloxy)-4-formyl-3-methylbenzoic acid
SMILESCCN(CC)C(=O)Oc1c(C(=O)O)ccc(C=O)c1C
InChIInChI=1S/C14H17NO5/c1-4-15(5-2)14(19)20-12-9(3)10(8-16)6-7-11(12)13(17)18/h6-8H,4-5H2,1-3H3,(H,17,18)
InChIKeyXCXYALMWZWATFL-UHFFFAOYSA-N
XLogP2.35
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Gladiolic acid
CID 96916
p-Cymene-2-carboxylic acid, 3-(2-(diethylamino)ethoxy)-, methyl ester
CID 40213
p-Cymene-2-carboxylic acid, 3-(2-(diethylamino)ethoxy)-, ethyl ester
CID 40214
p-Cymene-2-carboxylic acid, 3-(3-(dimethylamino)propoxy)-, methyl ester
CID 40218
p-Cymene-2-carboxylic acid, 3-diethylaminocarbonylmethoxy-, methyl ester
CID 40655
p-Cymene-2-carboxylic acid, 3-(diethylaminoethoxy)-
CID 40734
Benzoic acid, 2-(2-(dimethylamino)ethoxy)-6-methyl-3-(1-methylethyl)-
CID 3040952
Methyl 6-formyl-2-hydroxy-3-methylbenzoate
CID 129647101
(4-methoxy-5-methyl-2-propanoylphenyl) N,N-diethylcarbamate
CID 129836551
Methyl 2-(diethylcarbamoyloxy)benzoate
CID 46213334
4-(4-Carboxy-5-methoxy-2-trifluoromethyl-phenyl)3,6-dihydro-2H-pyridine-1-carboxylic acid tert-butyl ester
CID 67152898
4-[4-carboxy-5-methoxy-2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 67183007

Frequently Asked Questions

What is the IUPAC name of 2-(diethylcarbamoyloxy)-4-formyl-3-methylbenzoic acid?
The IUPAC name of 2-(diethylcarbamoyloxy)-4-formyl-3-methylbenzoic acid (CID 54463025) is 2-(diethylcarbamoyloxy)-4-formyl-3-methylbenzoic acid.
What is the SMILES notation for 2-(diethylcarbamoyloxy)-4-formyl-3-methylbenzoic acid?
The canonical SMILES for 2-(diethylcarbamoyloxy)-4-formyl-3-methylbenzoic acid is CCN(CC)C(=O)Oc1c(C(=O)O)ccc(C=O)c1C.
What is the InChIKey of 2-(diethylcarbamoyloxy)-4-formyl-3-methylbenzoic acid?
The InChIKey is XCXYALMWZWATFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO5/c1-4-15(5-2)14(19)20-12-9(3)10(8-16)6-7-11(12)13(17)18/h6-8H,4-5H2,1-3H3,(H,17,18).
What are the key properties of 2-(diethylcarbamoyloxy)-4-formyl-3-methylbenzoic acid?
2-(diethylcarbamoyloxy)-4-formyl-3-methylbenzoic acid has a molecular weight of 279.29 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylcarbamoyloxy)-4-formyl-3-methylbenzoic acid is sourced from PubChem (CID 54463025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).