4-hydroxy-3-(3,7,11-trimethyldodeca-2,6,10-trienyl)chromen-2-one

C24H30O3 — CID 54683686

IUPAC4-hydroxy-3-(3,7,11-trimethyldodeca-2,6,10-trienyl)chromen-2-one
SMILESCC(C)=CCCC(C)=CCCC(C)=CCc1c(O)c2ccccc2oc1=O
InChIInChI=1S/C24H30O3/c1-17(2)9-7-10-18(3)11-8-12-19(4)15-16-21-23(25)20-13-5-6-14-22(20)27-24(21)26/h5-6,9,11,13-15,25H,7-8,10,12,16H2,1-4H3
InChIKeyNJJDBBUWWOAOLD-UHFFFAOYSA-N
MW366.50 g/mol
LogP6.46
Rot. Bonds8

About 4-hydroxy-3-(3,7,11-trimethyldodeca-2,6,10-trienyl)chromen-2-one

4-hydroxy-3-(3,7,11-trimethyldodeca-2,6,10-trienyl)chromen-2-one (PubChem CID 54683686) has the molecular formula C24H30O3 and a molecular weight of 366.50 g/mol. Its IUPAC name is 4-hydroxy-3-(3,7,11-trimethyldodeca-2,6,10-trienyl)chromen-2-one.

Molecular Properties

Compound Name4-hydroxy-3-(3,7,11-trimethyldodeca-2,6,10-trienyl)chromen-2-one
PubChem CID54683686
Molecular FormulaC24H30O3
Molecular Weight366.50 g/mol
Exact Mass366.22
IUPAC Name4-hydroxy-3-(3,7,11-trimethyldodeca-2,6,10-trienyl)chromen-2-one
SMILESCC(C)=CCCC(C)=CCCC(C)=CCc1c(O)c2ccccc2oc1=O
InChIInChI=1S/C24H30O3/c1-17(2)9-7-10-18(3)11-8-12-19(4)15-16-21-23(25)20-13-5-6-14-22(20)27-24(21)26/h5-6,9,11,13-15,25H,7-8,10,12,16H2,1-4H3
InChIKeyNJJDBBUWWOAOLD-UHFFFAOYSA-N
XLogP6.46
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.50
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-hydroxy-3-(3-methylbut-2-enyl)chromen-2-one
CID 54706607
4-hydroxy-3-[12-[(5S)-1-(4-hydroxy-2-oxochromen-3-yl)-3,7,11-trimethyldodeca-2,6,10-trien-5-yl]oxy-3,7,11-trimethyldodeca-2,6,10-trienyl]chromen-2-one
CID 162847661
4-hydroxy-3-[(2E,6E,10Z)-12-[(2E,5S,6E)-1-(4-hydroxy-2-oxochromen-3-yl)-3,7,11-trimethyldodeca-2,6,10-trien-5-yl]oxy-3,7,11-trimethyldodeca-2,6,10-trienyl]chromen-2-one
CID 163194944
2-methyl-3-[(2E,6E,10Z,14E,18Z,22Z,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaenyl]naphthalene-1,4-diol
CID 163201273
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
2-methyl-3-[(2Z,6Z,10Z,14E,18E,22E,26Z,30Z)-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 156599551
ethane;2-[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaenyl]-3-methylnaphthalene-1,4-diol
CID 144787594
3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-5-methoxy-2-oxochromene-6-carboxylic acid
CID 174454294
4-hydroxy-3-prop-2-enylchromen-2-one
CID 54710499
4-hydroxy-5-methyl-3-[(2E,6E)-3,7,11-trimethyl-8-oxododeca-2,6,10-trienyl]chromen-2-one
CID 163184478

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-(3,7,11-trimethyldodeca-2,6,10-trienyl)chromen-2-one?
The IUPAC name of 4-hydroxy-3-(3,7,11-trimethyldodeca-2,6,10-trienyl)chromen-2-one (CID 54683686) is 4-hydroxy-3-(3,7,11-trimethyldodeca-2,6,10-trienyl)chromen-2-one.
What is the SMILES notation for 4-hydroxy-3-(3,7,11-trimethyldodeca-2,6,10-trienyl)chromen-2-one?
The canonical SMILES for 4-hydroxy-3-(3,7,11-trimethyldodeca-2,6,10-trienyl)chromen-2-one is CC(C)=CCCC(C)=CCCC(C)=CCc1c(O)c2ccccc2oc1=O.
What is the InChIKey of 4-hydroxy-3-(3,7,11-trimethyldodeca-2,6,10-trienyl)chromen-2-one?
The InChIKey is NJJDBBUWWOAOLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30O3/c1-17(2)9-7-10-18(3)11-8-12-19(4)15-16-21-23(25)20-13-5-6-14-22(20)27-24(21)26/h5-6,9,11,13-15,25H,7-8,10,12,16H2,1-4H3.
What are the key properties of 4-hydroxy-3-(3,7,11-trimethyldodeca-2,6,10-trienyl)chromen-2-one?
4-hydroxy-3-(3,7,11-trimethyldodeca-2,6,10-trienyl)chromen-2-one has a molecular weight of 366.50 g/mol, XLogP of 6.46, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-(3,7,11-trimethyldodeca-2,6,10-trienyl)chromen-2-one is sourced from PubChem (CID 54683686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).