ethyl 3-formyl-2-(2-oxopropyl)azulene-1-carboxylate

C17H16O4 — CID 102293863

IUPACethyl 3-formyl-2-(2-oxopropyl)azulene-1-carboxylate
SMILESCCOC(=O)c1c2cccccc-2c(C=O)c1CC(C)=O
InChIInChI=1S/C17H16O4/c1-3-21-17(20)16-13-8-6-4-5-7-12(13)15(10-18)14(16)9-11(2)19/h4-8,10H,3,9H2,1-2H3
InChIKeyMSAQHVAUGFGQMG-UHFFFAOYSA-N
MW284.31 g/mol
LogP2.91
Rot. Bonds5

About ethyl 3-formyl-2-(2-oxopropyl)azulene-1-carboxylate

ethyl 3-formyl-2-(2-oxopropyl)azulene-1-carboxylate (PubChem CID 102293863) has the molecular formula C17H16O4 and a molecular weight of 284.31 g/mol. Its IUPAC name is ethyl 3-formyl-2-(2-oxopropyl)azulene-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-formyl-2-(2-oxopropyl)azulene-1-carboxylate
PubChem CID102293863
Molecular FormulaC17H16O4
Molecular Weight284.31 g/mol
Exact Mass284.10
IUPAC Nameethyl 3-formyl-2-(2-oxopropyl)azulene-1-carboxylate
SMILESCCOC(=O)c1c2cccccc-2c(C=O)c1CC(C)=O
InChIInChI=1S/C17H16O4/c1-3-21-17(20)16-13-8-6-4-5-7-12(13)15(10-18)14(16)9-11(2)19/h4-8,10H,3,9H2,1-2H3
InChIKeyMSAQHVAUGFGQMG-UHFFFAOYSA-N
XLogP2.91
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 52.91
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 2-methyl-6-(2-oxopropyl)benzoate
CID 134632319
(E)-3-[3-ethoxycarbonyl-2-(2-oxopropyl)phenyl]prop-2-enoic acid
CID 134640761
ethyl 2-methyl-6-phenylbenzoate
CID 86249615
diethyl 2-propoxyazulene-1,3-dicarboxylate
CID 141346782
diethyl 2-(dipropylamino)azulene-1,3-dicarboxylate
CID 132507924
diethyl 2-naphthalen-1-ylazulene-1,3-dicarboxylate
CID 10834680
ethyl 2-(chloromethyl)-6-(2-oxopropyl)benzoate
CID 134649222
ethyl 2-aminoazulene-1-carboxylate
CID 11458568
diethyl 2-chloro-4-phenylazulene-1,3-dicarboxylate
CID 10500140
diethyl phenanthrene-9,10-dicarboxylate
CID 135029572
ethyl 2-formyl-5-methyl-3-phenylindolizine-1-carboxylate
CID 154722668
ethyl 2-methyl-6-(3-oxopropyl)benzoate
CID 134632321

Frequently Asked Questions

What is the IUPAC name of ethyl 3-formyl-2-(2-oxopropyl)azulene-1-carboxylate?
The IUPAC name of ethyl 3-formyl-2-(2-oxopropyl)azulene-1-carboxylate (CID 102293863) is ethyl 3-formyl-2-(2-oxopropyl)azulene-1-carboxylate.
What is the SMILES notation for ethyl 3-formyl-2-(2-oxopropyl)azulene-1-carboxylate?
The canonical SMILES for ethyl 3-formyl-2-(2-oxopropyl)azulene-1-carboxylate is CCOC(=O)c1c2cccccc-2c(C=O)c1CC(C)=O.
What is the InChIKey of ethyl 3-formyl-2-(2-oxopropyl)azulene-1-carboxylate?
The InChIKey is MSAQHVAUGFGQMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O4/c1-3-21-17(20)16-13-8-6-4-5-7-12(13)15(10-18)14(16)9-11(2)19/h4-8,10H,3,9H2,1-2H3.
What are the key properties of ethyl 3-formyl-2-(2-oxopropyl)azulene-1-carboxylate?
ethyl 3-formyl-2-(2-oxopropyl)azulene-1-carboxylate has a molecular weight of 284.31 g/mol, XLogP of 2.91, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-formyl-2-(2-oxopropyl)azulene-1-carboxylate is sourced from PubChem (CID 102293863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).