tert-butyl 2-(4-formylcyclohexa-2,4-dien-1-yl)acetate

C13H18O3 — CID 100933893

IUPACtert-butyl 2-(4-formylcyclohexa-2,4-dien-1-yl)acetate
SMILESCC(C)(C)OC(=O)CC1C=CC(C=O)=CC1
InChIInChI=1S/C13H18O3/c1-13(2,3)16-12(15)8-10-4-6-11(9-14)7-5-10/h4,6-7,9-10H,5,8H2,1-3H3
InChIKeyAMKNMFSQZGEVES-UHFFFAOYSA-N
MW222.28 g/mol
LogP2.42
Rot. Bonds3

About tert-butyl 2-(4-formylcyclohexa-2,4-dien-1-yl)acetate

tert-butyl 2-(4-formylcyclohexa-2,4-dien-1-yl)acetate (PubChem CID 100933893) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is tert-butyl 2-(4-formylcyclohexa-2,4-dien-1-yl)acetate.

Molecular Properties

Compound Nametert-butyl 2-(4-formylcyclohexa-2,4-dien-1-yl)acetate
PubChem CID100933893
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Nametert-butyl 2-(4-formylcyclohexa-2,4-dien-1-yl)acetate
SMILESCC(C)(C)OC(=O)CC1C=CC(C=O)=CC1
InChIInChI=1S/C13H18O3/c1-13(2,3)16-12(15)8-10-4-6-11(9-14)7-5-10/h4,6-7,9-10H,5,8H2,1-3H3
InChIKeyAMKNMFSQZGEVES-UHFFFAOYSA-N
XLogP2.42
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.42
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

4-(hydroxymethyl)cyclohexa-1,5-diene-1-carbaldehyde
CID 154546516
tert-butyl 2-[(1S)-4-methyl-5-oxocyclohex-2-en-1-yl]acetate
CID 150057863
methyl (1R,4R)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclopent-2-ene-1-carboxylate
CID 160681857
(4R)-4-methylcyclohexa-1,5-diene-1-carbaldehyde
CID 89362390
tert-butyl 2-(4-formylcyclohexyl)acetate
CID 86602219
tert-butyl 2-[(1R,2R)-2-cyanocyclopentyl]acetate
CID 158425478
tert-butyl 2-(4-hydroxycyclohexyl)acetate
CID 18919465
tert-butyl 5-(4-hydroxycyclohexa-1,5-dien-1-yl)-3-oxopentanoate
CID 70835611
tert-butyl 2-[(2E)-6-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonyloxy]cyclooct-2-en-1-yl]acetate
CID 153277957
tert-butyl 2-(5-ethyl-2,3-dihydropyridin-3-yl)acetate
CID 167486060
tert-butyl 2-(2-bromocyclohex-2-en-1-yl)acetate
CID 10880330
tert-butyl 2-[(1S,3R)-3-hydroxycyclohexyl]acetate
CID 160524581

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(4-formylcyclohexa-2,4-dien-1-yl)acetate?
The IUPAC name of tert-butyl 2-(4-formylcyclohexa-2,4-dien-1-yl)acetate (CID 100933893) is tert-butyl 2-(4-formylcyclohexa-2,4-dien-1-yl)acetate.
What is the SMILES notation for tert-butyl 2-(4-formylcyclohexa-2,4-dien-1-yl)acetate?
The canonical SMILES for tert-butyl 2-(4-formylcyclohexa-2,4-dien-1-yl)acetate is CC(C)(C)OC(=O)CC1C=CC(C=O)=CC1.
What is the InChIKey of tert-butyl 2-(4-formylcyclohexa-2,4-dien-1-yl)acetate?
The InChIKey is AMKNMFSQZGEVES-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-13(2,3)16-12(15)8-10-4-6-11(9-14)7-5-10/h4,6-7,9-10H,5,8H2,1-3H3.
What are the key properties of tert-butyl 2-(4-formylcyclohexa-2,4-dien-1-yl)acetate?
tert-butyl 2-(4-formylcyclohexa-2,4-dien-1-yl)acetate has a molecular weight of 222.28 g/mol, XLogP of 2.42, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(4-formylcyclohexa-2,4-dien-1-yl)acetate is sourced from PubChem (CID 100933893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).