dimethyl 1-acetyloxycyclohexa-3,5-diene-1,3-dicarboxylate

C12H14O6 — CID 146264207

IUPACdimethyl 1-acetyloxycyclohexa-3,5-diene-1,3-dicarboxylate
SMILESCOC(=O)C1=CC=CC(OC(C)=O)(C(=O)OC)C1
InChIInChI=1S/C12H14O6/c1-8(13)18-12(11(15)17-3)6-4-5-9(7-12)10(14)16-2/h4-6H,7H2,1-3H3
InChIKeyRKLDAKGEAXGZMB-UHFFFAOYSA-N
MW254.24 g/mol
LogP0.52
Rot. Bonds3

About dimethyl 1-acetyloxycyclohexa-3,5-diene-1,3-dicarboxylate

dimethyl 1-acetyloxycyclohexa-3,5-diene-1,3-dicarboxylate (PubChem CID 146264207) has the molecular formula C12H14O6 and a molecular weight of 254.24 g/mol. Its IUPAC name is dimethyl 1-acetyloxycyclohexa-3,5-diene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-acetyloxycyclohexa-3,5-diene-1,3-dicarboxylate
PubChem CID146264207
Molecular FormulaC12H14O6
Molecular Weight254.24 g/mol
Exact Mass254.08
IUPAC Namedimethyl 1-acetyloxycyclohexa-3,5-diene-1,3-dicarboxylate
SMILESCOC(=O)C1=CC=CC(OC(C)=O)(C(=O)OC)C1
InChIInChI=1S/C12H14O6/c1-8(13)18-12(11(15)17-3)6-4-5-9(7-12)10(14)16-2/h4-6H,7H2,1-3H3
InChIKeyRKLDAKGEAXGZMB-UHFFFAOYSA-N
XLogP0.52
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.24
LogP ≤ 50.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 1-acetyloxycyclohexa-3,5-diene-1,3-dicarboxylate?
The IUPAC name of dimethyl 1-acetyloxycyclohexa-3,5-diene-1,3-dicarboxylate (CID 146264207) is dimethyl 1-acetyloxycyclohexa-3,5-diene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-acetyloxycyclohexa-3,5-diene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 1-acetyloxycyclohexa-3,5-diene-1,3-dicarboxylate is COC(=O)C1=CC=CC(OC(C)=O)(C(=O)OC)C1.
What is the InChIKey of dimethyl 1-acetyloxycyclohexa-3,5-diene-1,3-dicarboxylate?
The InChIKey is RKLDAKGEAXGZMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O6/c1-8(13)18-12(11(15)17-3)6-4-5-9(7-12)10(14)16-2/h4-6H,7H2,1-3H3.
What are the key properties of dimethyl 1-acetyloxycyclohexa-3,5-diene-1,3-dicarboxylate?
dimethyl 1-acetyloxycyclohexa-3,5-diene-1,3-dicarboxylate has a molecular weight of 254.24 g/mol, XLogP of 0.52, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-acetyloxycyclohexa-3,5-diene-1,3-dicarboxylate is sourced from PubChem (CID 146264207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).