3,5-dihydroxy-4-(3,7,11-trimethyldodeca-2,6,10-trienyl)-3H-2-benzofuran-1-one

C23H30O4 — CID 163320586

IUPAC3,5-dihydroxy-4-(3,7,11-trimethyldodeca-2,6,10-trienyl)-3H-2-benzofuran-1-one
SMILESCC(C)=CCCC(C)=CCCC(C)=CCc1c(O)ccc2c1C(O)OC2=O
InChIInChI=1S/C23H30O4/c1-15(2)7-5-8-16(3)9-6-10-17(4)11-12-18-20(24)14-13-19-21(18)23(26)27-22(19)25/h7,9,11,13-14,23-24,26H,5-6,8,10,12H2,1-4H3
InChIKeyBZRLRBPAGBKZHA-UHFFFAOYSA-N
MW370.49 g/mol
LogP5.52
Rot. Bonds8

About 3,5-dihydroxy-4-(3,7,11-trimethyldodeca-2,6,10-trienyl)-3H-2-benzofuran-1-one

3,5-dihydroxy-4-(3,7,11-trimethyldodeca-2,6,10-trienyl)-3H-2-benzofuran-1-one (PubChem CID 163320586) has the molecular formula C23H30O4 and a molecular weight of 370.49 g/mol. Its IUPAC name is 3,5-dihydroxy-4-(3,7,11-trimethyldodeca-2,6,10-trienyl)-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name3,5-dihydroxy-4-(3,7,11-trimethyldodeca-2,6,10-trienyl)-3H-2-benzofuran-1-one
PubChem CID163320586
Molecular FormulaC23H30O4
Molecular Weight370.49 g/mol
Exact Mass370.21
IUPAC Name3,5-dihydroxy-4-(3,7,11-trimethyldodeca-2,6,10-trienyl)-3H-2-benzofuran-1-one
SMILESCC(C)=CCCC(C)=CCCC(C)=CCc1c(O)ccc2c1C(O)OC2=O
InChIInChI=1S/C23H30O4/c1-15(2)7-5-8-16(3)9-6-10-17(4)11-12-18-20(24)14-13-19-21(18)23(26)27-22(19)25/h7,9,11,13-14,23-24,26H,5-6,8,10,12H2,1-4H3
InChIKeyBZRLRBPAGBKZHA-UHFFFAOYSA-N
XLogP5.52
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.49
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3,7,11-trimethyldodeca-2,6,10-trienyl)benzene-1,3-diol
CID 54371000
(2S)-2-(2,4-dihydroxyphenyl)-8-[(2E)-3,7-dimethylocta-2,6-dienyl]-7-hydroxy-2,3-dihydrochromen-4-one
CID 86765297
4-hydroxy-3-(3,7,11-trimethyldodeca-2,6,10-trienyl)chromen-2-one
CID 54683686
2,3-bis[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]naphthalene-1,4-dione
CID 53363554
(2S)-2-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,4-dihydroxyphenyl]-7-hydroxy-2,3-dihydrochromen-4-one
CID 165367372
2-[3-(3,7-dimethylocta-2,6-dienyl)-2,4-dihydroxyphenyl]-5,7-dihydroxy-3-(3-methylbut-2-enyl)chromen-4-one
CID 91394077
4-(3,7,11-trimethyldodeca-2,6,10-trienyl)benzene-1,2-diol
CID 140650993
2,3-bis[(2E)-3,7-dimethylocta-2,6-dienyl]naphthalene-1,4-dione
CID 53361119
3-[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaenyl]benzene-1,2-diol
CID 25244264
2-methyl-3-[(2E,6E,10Z,14Z,18E,22Z,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl]naphthalene-1,4-diol
CID 134823864
2-methyl-3-[(2E,6Z,10Z,14E,18E,22E,26Z,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl]naphthalene-1,4-diol
CID 172914185
2-[(2E,6E,10E,14E,18E,22Z,26E,30E,34Z)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl]-3-methylnaphthalene-1,4-diol
CID 175684261

Frequently Asked Questions

What is the IUPAC name of 3,5-dihydroxy-4-(3,7,11-trimethyldodeca-2,6,10-trienyl)-3H-2-benzofuran-1-one?
The IUPAC name of 3,5-dihydroxy-4-(3,7,11-trimethyldodeca-2,6,10-trienyl)-3H-2-benzofuran-1-one (CID 163320586) is 3,5-dihydroxy-4-(3,7,11-trimethyldodeca-2,6,10-trienyl)-3H-2-benzofuran-1-one.
What is the SMILES notation for 3,5-dihydroxy-4-(3,7,11-trimethyldodeca-2,6,10-trienyl)-3H-2-benzofuran-1-one?
The canonical SMILES for 3,5-dihydroxy-4-(3,7,11-trimethyldodeca-2,6,10-trienyl)-3H-2-benzofuran-1-one is CC(C)=CCCC(C)=CCCC(C)=CCc1c(O)ccc2c1C(O)OC2=O.
What is the InChIKey of 3,5-dihydroxy-4-(3,7,11-trimethyldodeca-2,6,10-trienyl)-3H-2-benzofuran-1-one?
The InChIKey is BZRLRBPAGBKZHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30O4/c1-15(2)7-5-8-16(3)9-6-10-17(4)11-12-18-20(24)14-13-19-21(18)23(26)27-22(19)25/h7,9,11,13-14,23-24,26H,5-6,8,10,12H2,1-4H3.
What are the key properties of 3,5-dihydroxy-4-(3,7,11-trimethyldodeca-2,6,10-trienyl)-3H-2-benzofuran-1-one?
3,5-dihydroxy-4-(3,7,11-trimethyldodeca-2,6,10-trienyl)-3H-2-benzofuran-1-one has a molecular weight of 370.49 g/mol, XLogP of 5.52, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dihydroxy-4-(3,7,11-trimethyldodeca-2,6,10-trienyl)-3H-2-benzofuran-1-one is sourced from PubChem (CID 163320586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).