formyl 2,4,7,7,7a-pentamethyl-1-benzofuran-6-carboxylate

C15H18O4 — CID 89029253

IUPACformyl 2,4,7,7,7a-pentamethyl-1-benzofuran-6-carboxylate
SMILESCC1=CC2=C(C)C=C(C(=O)OC=O)C(C)(C)C2(C)O1
InChIInChI=1S/C15H18O4/c1-9-6-12(13(17)18-8-16)14(3,4)15(5)11(9)7-10(2)19-15/h6-8H,1-5H3
InChIKeyNSJDPUMMPDFHRN-UHFFFAOYSA-N
MW262.30 g/mol
LogP2.66
Rot. Bonds2

About formyl 2,4,7,7,7a-pentamethyl-1-benzofuran-6-carboxylate

formyl 2,4,7,7,7a-pentamethyl-1-benzofuran-6-carboxylate (PubChem CID 89029253) has the molecular formula C15H18O4 and a molecular weight of 262.30 g/mol. Its IUPAC name is formyl 2,4,7,7,7a-pentamethyl-1-benzofuran-6-carboxylate.

Molecular Properties

Compound Nameformyl 2,4,7,7,7a-pentamethyl-1-benzofuran-6-carboxylate
PubChem CID89029253
Molecular FormulaC15H18O4
Molecular Weight262.30 g/mol
Exact Mass262.12
IUPAC Nameformyl 2,4,7,7,7a-pentamethyl-1-benzofuran-6-carboxylate
SMILESCC1=CC2=C(C)C=C(C(=O)OC=O)C(C)(C)C2(C)O1
InChIInChI=1S/C15H18O4/c1-9-6-12(13(17)18-8-16)14(3,4)15(5)11(9)7-10(2)19-15/h6-8H,1-5H3
InChIKeyNSJDPUMMPDFHRN-UHFFFAOYSA-N
XLogP2.66
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.30
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of formyl 2,4,7,7,7a-pentamethyl-1-benzofuran-6-carboxylate?
The IUPAC name of formyl 2,4,7,7,7a-pentamethyl-1-benzofuran-6-carboxylate (CID 89029253) is formyl 2,4,7,7,7a-pentamethyl-1-benzofuran-6-carboxylate.
What is the SMILES notation for formyl 2,4,7,7,7a-pentamethyl-1-benzofuran-6-carboxylate?
The canonical SMILES for formyl 2,4,7,7,7a-pentamethyl-1-benzofuran-6-carboxylate is CC1=CC2=C(C)C=C(C(=O)OC=O)C(C)(C)C2(C)O1.
What is the InChIKey of formyl 2,4,7,7,7a-pentamethyl-1-benzofuran-6-carboxylate?
The InChIKey is NSJDPUMMPDFHRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O4/c1-9-6-12(13(17)18-8-16)14(3,4)15(5)11(9)7-10(2)19-15/h6-8H,1-5H3.
What are the key properties of formyl 2,4,7,7,7a-pentamethyl-1-benzofuran-6-carboxylate?
formyl 2,4,7,7,7a-pentamethyl-1-benzofuran-6-carboxylate has a molecular weight of 262.30 g/mol, XLogP of 2.66, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for formyl 2,4,7,7,7a-pentamethyl-1-benzofuran-6-carboxylate is sourced from PubChem (CID 89029253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).