4-hydroxy-5-methyl-3-[(2E,6E)-3,7,11-trimethyl-8-oxododeca-2,6,10-trienyl]chromen-2-one

C25H30O4 — CID 163184478

IUPAC4-hydroxy-5-methyl-3-[(2E,6E)-3,7,11-trimethyl-8-oxododeca-2,6,10-trienyl]chromen-2-one
SMILESCC(C)=CCC(=O)/C(C)=C/CC/C(C)=C/Cc1c(O)c2c(C)cccc2oc1=O
InChIInChI=1S/C25H30O4/c1-16(2)12-15-21(26)18(4)9-6-8-17(3)13-14-20-24(27)23-19(5)10-7-11-22(23)29-25(20)28/h7,9-13,27H,6,8,14-15H2,1-5H3/b17-13+,18-9+
InChIKeyCCFMVYXESPPZIC-CJIPTIHVSA-N
MW394.51 g/mol
LogP5.95
Rot. Bonds8

About 4-hydroxy-5-methyl-3-[(2E,6E)-3,7,11-trimethyl-8-oxododeca-2,6,10-trienyl]chromen-2-one

4-hydroxy-5-methyl-3-[(2E,6E)-3,7,11-trimethyl-8-oxododeca-2,6,10-trienyl]chromen-2-one (PubChem CID 163184478) has the molecular formula C25H30O4 and a molecular weight of 394.51 g/mol. Its IUPAC name is 4-hydroxy-5-methyl-3-[(2E,6E)-3,7,11-trimethyl-8-oxododeca-2,6,10-trienyl]chromen-2-one.

Molecular Properties

Compound Name4-hydroxy-5-methyl-3-[(2E,6E)-3,7,11-trimethyl-8-oxododeca-2,6,10-trienyl]chromen-2-one
PubChem CID163184478
Molecular FormulaC25H30O4
Molecular Weight394.51 g/mol
Exact Mass394.21
IUPAC Name4-hydroxy-5-methyl-3-[(2E,6E)-3,7,11-trimethyl-8-oxododeca-2,6,10-trienyl]chromen-2-one
SMILESCC(C)=CCC(=O)/C(C)=C/CC/C(C)=C/Cc1c(O)c2c(C)cccc2oc1=O
InChIInChI=1S/C25H30O4/c1-16(2)12-15-21(26)18(4)9-6-8-17(3)13-14-20-24(27)23-19(5)10-7-11-22(23)29-25(20)28/h7,9-13,27H,6,8,14-15H2,1-5H3/b17-13+,18-9+
InChIKeyCCFMVYXESPPZIC-CJIPTIHVSA-N
XLogP5.95
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.51
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-hydroxy-3-(3,7,11-trimethyldodeca-2,6,10-trienyl)chromen-2-one
CID 54683686
3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-5-methoxy-2-oxochromene-6-carboxylic acid
CID 174454294
4-hydroxy-3-(3-methylbut-2-enyl)chromen-2-one
CID 54706607
3,5-bis(3,7-dimethylocta-2,6-dienoxy)-4-hydroxychromen-2-one
CID 54734730
1-[4-hydroxy-3-(3-methylbut-2-enyl)-2-oxochromen-5-yl]ethyl acetate
CID 163045247
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
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
2-hydroxyethyl 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-2-oxochromene-6-carboxylate
CID 174454299
2-(3,7,11-trimethyldodeca-2,6,10-trienyl)benzene-1,3-diol
CID 54371000
3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-8-(3-hydroxypropoxy)chromen-2-one
CID 174466472
1-[4-hydroxy-3-(3-methylbut-2-enyl)-2-oxochromen-5-yl]ethyl propanoate
CID 163093973
[3-acetyloxy-4-(3,7-dimethylocta-2,6-dienoxy)-2-oxochromen-5-yl] acetate
CID 54034628

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-5-methyl-3-[(2E,6E)-3,7,11-trimethyl-8-oxododeca-2,6,10-trienyl]chromen-2-one?
The IUPAC name of 4-hydroxy-5-methyl-3-[(2E,6E)-3,7,11-trimethyl-8-oxododeca-2,6,10-trienyl]chromen-2-one (CID 163184478) is 4-hydroxy-5-methyl-3-[(2E,6E)-3,7,11-trimethyl-8-oxododeca-2,6,10-trienyl]chromen-2-one.
What is the SMILES notation for 4-hydroxy-5-methyl-3-[(2E,6E)-3,7,11-trimethyl-8-oxododeca-2,6,10-trienyl]chromen-2-one?
The canonical SMILES for 4-hydroxy-5-methyl-3-[(2E,6E)-3,7,11-trimethyl-8-oxododeca-2,6,10-trienyl]chromen-2-one is CC(C)=CCC(=O)/C(C)=C/CC/C(C)=C/Cc1c(O)c2c(C)cccc2oc1=O.
What is the InChIKey of 4-hydroxy-5-methyl-3-[(2E,6E)-3,7,11-trimethyl-8-oxododeca-2,6,10-trienyl]chromen-2-one?
The InChIKey is CCFMVYXESPPZIC-CJIPTIHVSA-N. The full InChI is InChI=1S/C25H30O4/c1-16(2)12-15-21(26)18(4)9-6-8-17(3)13-14-20-24(27)23-19(5)10-7-11-22(23)29-25(20)28/h7,9-13,27H,6,8,14-15H2,1-5H3/b17-13+,18-9+.
What are the key properties of 4-hydroxy-5-methyl-3-[(2E,6E)-3,7,11-trimethyl-8-oxododeca-2,6,10-trienyl]chromen-2-one?
4-hydroxy-5-methyl-3-[(2E,6E)-3,7,11-trimethyl-8-oxododeca-2,6,10-trienyl]chromen-2-one has a molecular weight of 394.51 g/mol, XLogP of 5.95, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-5-methyl-3-[(2E,6E)-3,7,11-trimethyl-8-oxododeca-2,6,10-trienyl]chromen-2-one is sourced from PubChem (CID 163184478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).