2,3-dimethoxy-5-[(2E,6E)-11-methoxy-3,7,11-trimethyldodeca-2,6-dienyl]-6-methylcyclohex-2-en-1-one

C25H42O4 — CID 118674624

IUPAC2,3-dimethoxy-5-[(2E,6E)-11-methoxy-3,7,11-trimethyldodeca-2,6-dienyl]-6-methylcyclohex-2-en-1-one
SMILESCOC1=C(OC)C(=O)C(C)C(C/C=C(\C)CC/C=C(\C)CCCC(C)(C)OC)C1
InChIInChI=1S/C25H42O4/c1-18(13-10-16-25(4,5)29-8)11-9-12-19(2)14-15-21-17-22(27-6)24(28-7)23(26)20(21)3/h11,14,20-21H,9-10,12-13,15-17H2,1-8H3/b18-11+,19-14+
InChIKeyFJRYIKBYTYUTBD-MMOYSQFZSA-N
MW406.61 g/mol
LogP6.37
Rot. Bonds12

About 2,3-dimethoxy-5-[(2E,6E)-11-methoxy-3,7,11-trimethyldodeca-2,6-dienyl]-6-methylcyclohex-2-en-1-one

2,3-dimethoxy-5-[(2E,6E)-11-methoxy-3,7,11-trimethyldodeca-2,6-dienyl]-6-methylcyclohex-2-en-1-one (PubChem CID 118674624) has the molecular formula C25H42O4 and a molecular weight of 406.61 g/mol. Its IUPAC name is 2,3-dimethoxy-5-[(2E,6E)-11-methoxy-3,7,11-trimethyldodeca-2,6-dienyl]-6-methylcyclohex-2-en-1-one.

Molecular Properties

Compound Name2,3-dimethoxy-5-[(2E,6E)-11-methoxy-3,7,11-trimethyldodeca-2,6-dienyl]-6-methylcyclohex-2-en-1-one
PubChem CID118674624
Molecular FormulaC25H42O4
Molecular Weight406.61 g/mol
Exact Mass406.31
IUPAC Name2,3-dimethoxy-5-[(2E,6E)-11-methoxy-3,7,11-trimethyldodeca-2,6-dienyl]-6-methylcyclohex-2-en-1-one
SMILESCOC1=C(OC)C(=O)C(C)C(C/C=C(\C)CC/C=C(\C)CCCC(C)(C)OC)C1
InChIInChI=1S/C25H42O4/c1-18(13-10-16-25(4,5)29-8)11-9-12-19(2)14-15-21-17-22(27-6)24(28-7)23(26)20(21)3/h11,14,20-21H,9-10,12-13,15-17H2,1-8H3/b18-11+,19-14+
InChIKeyFJRYIKBYTYUTBD-MMOYSQFZSA-N
XLogP6.37
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.61
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3,4-dimethoxy-6-[(2E,6E)-11-methoxy-3,7,11-trimethyldodeca-2,6-dienyl]-5-methyl-2-oxocyclohex-3-en-1-yl] acetate
CID 145001962
4-hydroxy-5-(11-hydroxy-3,7,11-trimethyldodeca-2,6-dienyl)-2,3-dimethoxy-6-methylcyclohex-2-en-1-one
CID 66794142
2,3-dimethoxy-5-(11-methoxy-3,7,11-trimethyldodeca-2,6-dienyl)-6-methylcyclohex-2-ene-1,4-diol
CID 123718663
4-hydroxy-2-methoxy-3,6-dimethyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one
CID 71114015
(4S,5S,6S)-3-(3-aminopropylamino)-4-hydroxy-2-methoxy-6-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one
CID 130357896
(6E,10E,14E,16E,18E,20E,22E,26E)-31-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,10,14,16,18,20,22,26-nonaene
CID 87443150
2-chloro-6-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one
CID 118674631
2,4-dihydroxy-3-methoxy-6-methyl-5-[(2E,6E,10E,14E)-3,7,11,15,19-pentamethylicosa-2,6,10,14,18-pentaenyl]cyclohex-2-en-1-one;3,6-dihydroxy-2-methoxy-4-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one;4-hydroxy-2,3-dimethoxy-5-[(2E,6E)-11-methoxy-3,7,11-trimethyldodeca-2,6-dienyl]-6-methylcyclohex-2-en-1-one;(E)-6-(2-hydroxy-3,4-dimethoxy-6-methyl-5-oxocyclohex-3-en-1-yl)-4-methylhex-4-enoic acid;4-hydroxy-2,3-dimethoxy-6-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one;4-hydroxy-5-[(E)-6-hydroxy-3-methylhex-2-enyl]-2,3-dimethoxy-6-methylcyclohex-2-en-1-one;4-hydroxy-5-[(2E,6E)-11-hydroxy-3,7,11-trimethyldodeca-2,6-dienyl]-2,3-dimethoxy-6-methylcyclohex-2-en-1-one;4-hydroxy-3-methoxy-6-methyl-2-(methylamino)-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one;4-hydroxy-2-methoxy-6-methyl-3-methylsulfanyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one
CID 158878502
(E)-7-methoxy-3,7-dimethyloct-2-enal
CID 14038266
5-[(2E,6E,9Z,10Z)-9-ethylidene-3,7-dimethyltrideca-2,6,10-trienyl]-4-hydroxy-2,3-dimethoxy-6-methylcyclohex-2-en-1-one
CID 167298260
(2R)-1-[(12E,20E)-25-methoxy-4,8,13,17,21,25-hexamethylhexacosa-12,20-dienyl]-2-(3-methylbut-2-enyl)cyclopropane
CID 163410341
5-(7-ethenyl-3,11-dimethyldodeca-2,6,10-trienyl)-4-hydroxy-2-methoxy-3,6-dimethylcyclohex-2-en-1-one
CID 123999652

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethoxy-5-[(2E,6E)-11-methoxy-3,7,11-trimethyldodeca-2,6-dienyl]-6-methylcyclohex-2-en-1-one?
The IUPAC name of 2,3-dimethoxy-5-[(2E,6E)-11-methoxy-3,7,11-trimethyldodeca-2,6-dienyl]-6-methylcyclohex-2-en-1-one (CID 118674624) is 2,3-dimethoxy-5-[(2E,6E)-11-methoxy-3,7,11-trimethyldodeca-2,6-dienyl]-6-methylcyclohex-2-en-1-one.
What is the SMILES notation for 2,3-dimethoxy-5-[(2E,6E)-11-methoxy-3,7,11-trimethyldodeca-2,6-dienyl]-6-methylcyclohex-2-en-1-one?
The canonical SMILES for 2,3-dimethoxy-5-[(2E,6E)-11-methoxy-3,7,11-trimethyldodeca-2,6-dienyl]-6-methylcyclohex-2-en-1-one is COC1=C(OC)C(=O)C(C)C(C/C=C(\C)CC/C=C(\C)CCCC(C)(C)OC)C1.
What is the InChIKey of 2,3-dimethoxy-5-[(2E,6E)-11-methoxy-3,7,11-trimethyldodeca-2,6-dienyl]-6-methylcyclohex-2-en-1-one?
The InChIKey is FJRYIKBYTYUTBD-MMOYSQFZSA-N. The full InChI is InChI=1S/C25H42O4/c1-18(13-10-16-25(4,5)29-8)11-9-12-19(2)14-15-21-17-22(27-6)24(28-7)23(26)20(21)3/h11,14,20-21H,9-10,12-13,15-17H2,1-8H3/b18-11+,19-14+.
What are the key properties of 2,3-dimethoxy-5-[(2E,6E)-11-methoxy-3,7,11-trimethyldodeca-2,6-dienyl]-6-methylcyclohex-2-en-1-one?
2,3-dimethoxy-5-[(2E,6E)-11-methoxy-3,7,11-trimethyldodeca-2,6-dienyl]-6-methylcyclohex-2-en-1-one has a molecular weight of 406.61 g/mol, XLogP of 6.37, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethoxy-5-[(2E,6E)-11-methoxy-3,7,11-trimethyldodeca-2,6-dienyl]-6-methylcyclohex-2-en-1-one is sourced from PubChem (CID 118674624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).