3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]chromen-2-one

C24H30O3 — CID 53484007

IUPAC3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]chromen-2-one
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/COc1cc2ccccc2oc1=O
InChIInChI=1S/C24H30O3/c1-18(2)9-7-10-19(3)11-8-12-20(4)15-16-26-23-17-21-13-5-6-14-22(21)27-24(23)25/h5-6,9,11,13-15,17H,7-8,10,12,16H2,1-4H3/b19-11+,20-15+
InChIKeyKFEFEJGESATHEF-NKFKFSAASA-N
MW366.50 g/mol
LogP6.59
Rot. Bonds9

About 3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]chromen-2-one

3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]chromen-2-one (PubChem CID 53484007) has the molecular formula C24H30O3 and a molecular weight of 366.50 g/mol. Its IUPAC name is 3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]chromen-2-one.

Molecular Properties

Compound Name3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]chromen-2-one
PubChem CID53484007
Molecular FormulaC24H30O3
Molecular Weight366.50 g/mol
Exact Mass366.22
IUPAC Name3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]chromen-2-one
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/COc1cc2ccccc2oc1=O
InChIInChI=1S/C24H30O3/c1-18(2)9-7-10-19(3)11-8-12-20(4)15-16-26-23-17-21-13-5-6-14-22(21)27-24(23)25/h5-6,9,11,13-15,17H,7-8,10,12,16H2,1-4H3/b19-11+,20-15+
InChIKeyKFEFEJGESATHEF-NKFKFSAASA-N
XLogP6.59
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.50
LogP ≤ 56.59
H-Bond Donors ≤ 50
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

3,5-bis(3,7-dimethylocta-2,6-dienoxy)-4-hydroxychromen-2-one
CID 54734730
4,5-bis[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-methoxychromen-2-one
CID 22854217
[3-acetyloxy-4-(3,7-dimethylocta-2,6-dienoxy)-2-oxochromen-5-yl] acetate
CID 54034628
3,4,7-tris[(2E)-3,7-dimethylocta-2,6-dienoxy]chromen-2-one
CID 22854151
4-decoxy-3,5-bis(3,7-dimethylocta-2,6-dienoxy)chromen-2-one
CID 54265767
3-(3,7-dimethylocta-2,6-dienoxy)-4-hydroxy-5-[(2-methylpropan-2-yl)oxy]chromen-2-one
CID 54732108
4-hydroxy-3-(3,7,11-trimethyldodeca-2,6,10-trienyl)chromen-2-one
CID 54683686
7-[(2E)-3,7-dimethylocta-2,6-dienoxy]chromen-2-one;7-(3-methylbut-2-enoxy)chromen-2-one
CID 145196276
4-(3,7-dimethylocta-2,6-dienoxy)-5-hydroxy-3-propan-2-yloxychromen-2-one
CID 54572271
[4-decoxy-5-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-oxochromen-3-yl] acetate
CID 19929711
6-(3,7-dimethylocta-2,6-dienoxy)-1-benzofuran-2-carboxylic acid
CID 54108801
4-decoxy-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-5-methoxychromen-2-one
CID 19929976

Frequently Asked Questions

What is the IUPAC name of 3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]chromen-2-one?
The IUPAC name of 3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]chromen-2-one (CID 53484007) is 3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]chromen-2-one.
What is the SMILES notation for 3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]chromen-2-one?
The canonical SMILES for 3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]chromen-2-one is CC(C)=CCC/C(C)=C/CC/C(C)=C/COc1cc2ccccc2oc1=O.
What is the InChIKey of 3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]chromen-2-one?
The InChIKey is KFEFEJGESATHEF-NKFKFSAASA-N. The full InChI is InChI=1S/C24H30O3/c1-18(2)9-7-10-19(3)11-8-12-20(4)15-16-26-23-17-21-13-5-6-14-22(21)27-24(23)25/h5-6,9,11,13-15,17H,7-8,10,12,16H2,1-4H3/b19-11+,20-15+.
What are the key properties of 3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]chromen-2-one?
3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]chromen-2-one has a molecular weight of 366.50 g/mol, XLogP of 6.59, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]chromen-2-one is sourced from PubChem (CID 53484007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).