methyl 6-tert-butyl-3-formylazulene-1-carboxylate

C17H18O3 — CID 15440525

IUPACmethyl 6-tert-butyl-3-formylazulene-1-carboxylate
SMILESCOC(=O)c1cc(C=O)c2ccc(C(C)(C)C)ccc1-2
InChIInChI=1S/C17H18O3/c1-17(2,3)12-5-7-13-11(10-18)9-15(16(19)20-4)14(13)8-6-12/h5-10H,1-4H3
InChIKeyFGABRLSMBYOSIB-UHFFFAOYSA-N
MW270.33 g/mol
LogP3.69
Rot. Bonds2

About methyl 6-tert-butyl-3-formylazulene-1-carboxylate

methyl 6-tert-butyl-3-formylazulene-1-carboxylate (PubChem CID 15440525) has the molecular formula C17H18O3 and a molecular weight of 270.33 g/mol. Its IUPAC name is methyl 6-tert-butyl-3-formylazulene-1-carboxylate.

Molecular Properties

Compound Namemethyl 6-tert-butyl-3-formylazulene-1-carboxylate
PubChem CID15440525
Molecular FormulaC17H18O3
Molecular Weight270.33 g/mol
Exact Mass270.13
IUPAC Namemethyl 6-tert-butyl-3-formylazulene-1-carboxylate
SMILESCOC(=O)c1cc(C=O)c2ccc(C(C)(C)C)ccc1-2
InChIInChI=1S/C17H18O3/c1-17(2,3)12-5-7-13-11(10-18)9-15(16(19)20-4)14(13)8-6-12/h5-10H,1-4H3
InChIKeyFGABRLSMBYOSIB-UHFFFAOYSA-N
XLogP3.69
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 53.69
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

methyl 5-formyl-4-methyl-2-phenylbenzoate
CID 174407984
methyl 5-hydroxy-2-(4-hydroxy-2-methoxycarbonylphenyl)benzoate
CID 132546246
2,5-diformyl-4-methoxycarbonylbenzoic acid;methoxymethane
CID 176556695
methyl 5-amino-2-(4-amino-2-methoxycarbonylphenyl)benzoate
CID 11109368
methyl 2-amino-4-tert-butylbenzoate
CID 45089764
methyl 2-(2-formylphenyl)-5-[(2-methylpropanoylamino)methyl]benzoate
CID 20631617
4-chloro-2-methoxycarbonylbenzoic acid;methyl 5-chloro-2-formylbenzoate
CID 162051052
dimethyl 5-tert-butyl-2-hydroxybenzene-1,3-dicarboxylate
CID 170871811
methoxymethane;methyl 3,6,7-triformylnaphthalene-2-carboxylate
CID 144983878
4-tert-butyl-2-formylbenzoic acid
CID 170900961
methyl 3-formyl-4-(4-methylphenyl)benzoate
CID 156580319
methyl 4-(4-tert-butylphenoxy)-2-methylbenzoate
CID 135375152

Frequently Asked Questions

What is the IUPAC name of methyl 6-tert-butyl-3-formylazulene-1-carboxylate?
The IUPAC name of methyl 6-tert-butyl-3-formylazulene-1-carboxylate (CID 15440525) is methyl 6-tert-butyl-3-formylazulene-1-carboxylate.
What is the SMILES notation for methyl 6-tert-butyl-3-formylazulene-1-carboxylate?
The canonical SMILES for methyl 6-tert-butyl-3-formylazulene-1-carboxylate is COC(=O)c1cc(C=O)c2ccc(C(C)(C)C)ccc1-2.
What is the InChIKey of methyl 6-tert-butyl-3-formylazulene-1-carboxylate?
The InChIKey is FGABRLSMBYOSIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O3/c1-17(2,3)12-5-7-13-11(10-18)9-15(16(19)20-4)14(13)8-6-12/h5-10H,1-4H3.
What are the key properties of methyl 6-tert-butyl-3-formylazulene-1-carboxylate?
methyl 6-tert-butyl-3-formylazulene-1-carboxylate has a molecular weight of 270.33 g/mol, XLogP of 3.69, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-tert-butyl-3-formylazulene-1-carboxylate is sourced from PubChem (CID 15440525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).