2-hydroxy-2-[(2E,6E)-8-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]-4-methyl-1-benzofuran-3-one

C24H32O4 — CID 10362614

IUPAC2-hydroxy-2-[(2E,6E)-8-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]-4-methyl-1-benzofuran-3-one
SMILESCC(C)=CCC(O)/C(C)=C/CC/C(C)=C/CC1(O)Oc2cccc(C)c2C1=O
InChIInChI=1S/C24H32O4/c1-16(2)12-13-20(25)18(4)9-6-8-17(3)14-15-24(27)23(26)22-19(5)10-7-11-21(22)28-24/h7,9-12,14,20,25,27H,6,8,13,15H2,1-5H3/b17-14+,18-9+
InChIKeyKAPQAECQDBIIBY-MQRUAEGHSA-N
MW384.52 g/mol
LogP5.04
Rot. Bonds8

About 2-hydroxy-2-[(2E,6E)-8-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]-4-methyl-1-benzofuran-3-one

2-hydroxy-2-[(2E,6E)-8-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]-4-methyl-1-benzofuran-3-one (PubChem CID 10362614) has the molecular formula C24H32O4 and a molecular weight of 384.52 g/mol. Its IUPAC name is 2-hydroxy-2-[(2E,6E)-8-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]-4-methyl-1-benzofuran-3-one.

Molecular Properties

Compound Name2-hydroxy-2-[(2E,6E)-8-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]-4-methyl-1-benzofuran-3-one
PubChem CID10362614
Molecular FormulaC24H32O4
Molecular Weight384.52 g/mol
Exact Mass384.23
IUPAC Name2-hydroxy-2-[(2E,6E)-8-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]-4-methyl-1-benzofuran-3-one
SMILESCC(C)=CCC(O)/C(C)=C/CC/C(C)=C/CC1(O)Oc2cccc(C)c2C1=O
InChIInChI=1S/C24H32O4/c1-16(2)12-13-20(25)18(4)9-6-8-17(3)14-15-24(27)23(26)22-19(5)10-7-11-21(22)28-24/h7,9-12,14,20,25,27H,6,8,13,15H2,1-5H3/b17-14+,18-9+
InChIKeyKAPQAECQDBIIBY-MQRUAEGHSA-N
XLogP5.04
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.52
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-[(2E,6E)-8-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]-4-methyl-1-benzofuran-3-one?
The IUPAC name of 2-hydroxy-2-[(2E,6E)-8-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]-4-methyl-1-benzofuran-3-one (CID 10362614) is 2-hydroxy-2-[(2E,6E)-8-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]-4-methyl-1-benzofuran-3-one.
What is the SMILES notation for 2-hydroxy-2-[(2E,6E)-8-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]-4-methyl-1-benzofuran-3-one?
The canonical SMILES for 2-hydroxy-2-[(2E,6E)-8-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]-4-methyl-1-benzofuran-3-one is CC(C)=CCC(O)/C(C)=C/CC/C(C)=C/CC1(O)Oc2cccc(C)c2C1=O.
What is the InChIKey of 2-hydroxy-2-[(2E,6E)-8-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]-4-methyl-1-benzofuran-3-one?
The InChIKey is KAPQAECQDBIIBY-MQRUAEGHSA-N. The full InChI is InChI=1S/C24H32O4/c1-16(2)12-13-20(25)18(4)9-6-8-17(3)14-15-24(27)23(26)22-19(5)10-7-11-21(22)28-24/h7,9-12,14,20,25,27H,6,8,13,15H2,1-5H3/b17-14+,18-9+.
What are the key properties of 2-hydroxy-2-[(2E,6E)-8-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]-4-methyl-1-benzofuran-3-one?
2-hydroxy-2-[(2E,6E)-8-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]-4-methyl-1-benzofuran-3-one has a molecular weight of 384.52 g/mol, XLogP of 5.04, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-[(2E,6E)-8-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]-4-methyl-1-benzofuran-3-one is sourced from PubChem (CID 10362614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).