methyl (2E)-3,7-dimethyl-9-[2,6,6-trimethyl-3-(oxomethylidene)cyclohexen-1-yl]nona-2,4,6,8-tetraenoate

C22H28O3 — CID 175101927

IUPACmethyl (2E)-3,7-dimethyl-9-[2,6,6-trimethyl-3-(oxomethylidene)cyclohexen-1-yl]nona-2,4,6,8-tetraenoate
SMILESCOC(=O)/C=C(\C)C=CC=C(C)C=CC1=C(C)C(=C=O)CCC1(C)C
InChIInChI=1S/C22H28O3/c1-16(8-7-9-17(2)14-21(24)25-6)10-11-20-18(3)19(15-23)12-13-22(20,4)5/h7-11,14H,12-13H2,1-6H3/b9-7?,11-10?,16-8?,17-14+
InChIKeyHDGGPHMENKCBIK-TWIZRCNBSA-N
MW340.46 g/mol
LogP5.06
Rot. Bonds5

About methyl (2E)-3,7-dimethyl-9-[2,6,6-trimethyl-3-(oxomethylidene)cyclohexen-1-yl]nona-2,4,6,8-tetraenoate

methyl (2E)-3,7-dimethyl-9-[2,6,6-trimethyl-3-(oxomethylidene)cyclohexen-1-yl]nona-2,4,6,8-tetraenoate (PubChem CID 175101927) has the molecular formula C22H28O3 and a molecular weight of 340.46 g/mol. Its IUPAC name is methyl (2E)-3,7-dimethyl-9-[2,6,6-trimethyl-3-(oxomethylidene)cyclohexen-1-yl]nona-2,4,6,8-tetraenoate.

Molecular Properties

Compound Namemethyl (2E)-3,7-dimethyl-9-[2,6,6-trimethyl-3-(oxomethylidene)cyclohexen-1-yl]nona-2,4,6,8-tetraenoate
PubChem CID175101927
Molecular FormulaC22H28O3
Molecular Weight340.46 g/mol
Exact Mass340.20
IUPAC Namemethyl (2E)-3,7-dimethyl-9-[2,6,6-trimethyl-3-(oxomethylidene)cyclohexen-1-yl]nona-2,4,6,8-tetraenoate
SMILESCOC(=O)/C=C(\C)C=CC=C(C)C=CC1=C(C)C(=C=O)CCC1(C)C
InChIInChI=1S/C22H28O3/c1-16(8-7-9-17(2)14-21(24)25-6)10-11-20-18(3)19(15-23)12-13-22(20,4)5/h7-11,14H,12-13H2,1-6H3/b9-7?,11-10?,16-8?,17-14+
InChIKeyHDGGPHMENKCBIK-TWIZRCNBSA-N
XLogP5.06
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.46
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ketene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3,7-dimethyl-9-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)nona-2,4,6,8-tetraenoate
CID 73310521
(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)nona-2,4,6,8-tetraenamide
CID 71749631
3,7-dimethyl-9-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)nona-2,4,6,8-tetraenamide
CID 57369186
2,4,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one
CID 5281227
2-trimethylsilylethyl 3,7-dimethyl-9-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)nona-2,4,6,8-tetraenoate
CID 73310519
amino (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate
CID 175600575
methyl (2E,4E,6E,8E)-3,7-dimethyl-9-[(3R)-2,6,6-trimethyl-3-(1,2,4-triazol-4-yl)cyclohexen-1-yl]nona-2,4,6,8-tetraenoate
CID 101065204
methyl (2E,4E,6E,8E)-3,7-dimethyl-9-[(3S)-2,6,6-trimethyl-3-(1,2,4-triazol-4-yl)cyclohexen-1-yl]nona-2,4,6,8-tetraenoate
CID 101065205
(2E,4E,6E,8E,10E)-5,9-dimethyl-11-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)undeca-2,4,6,8,10-pentaenoic acid
CID 100976828
(3E,5E,7Z,9E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,5,7,9-tetraen-2-one
CID 157286285
(5E,7E,9E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,5,7,9-tetraen-2-one
CID 123976151
(2E,4E,6E,8E)-9-[2-(1-methoxyethyl)-5,5-dimethylcyclopenten-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenoic acid
CID 6437869

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-3,7-dimethyl-9-[2,6,6-trimethyl-3-(oxomethylidene)cyclohexen-1-yl]nona-2,4,6,8-tetraenoate?
The IUPAC name of methyl (2E)-3,7-dimethyl-9-[2,6,6-trimethyl-3-(oxomethylidene)cyclohexen-1-yl]nona-2,4,6,8-tetraenoate (CID 175101927) is methyl (2E)-3,7-dimethyl-9-[2,6,6-trimethyl-3-(oxomethylidene)cyclohexen-1-yl]nona-2,4,6,8-tetraenoate.
What is the SMILES notation for methyl (2E)-3,7-dimethyl-9-[2,6,6-trimethyl-3-(oxomethylidene)cyclohexen-1-yl]nona-2,4,6,8-tetraenoate?
The canonical SMILES for methyl (2E)-3,7-dimethyl-9-[2,6,6-trimethyl-3-(oxomethylidene)cyclohexen-1-yl]nona-2,4,6,8-tetraenoate is COC(=O)/C=C(\C)C=CC=C(C)C=CC1=C(C)C(=C=O)CCC1(C)C.
What is the InChIKey of methyl (2E)-3,7-dimethyl-9-[2,6,6-trimethyl-3-(oxomethylidene)cyclohexen-1-yl]nona-2,4,6,8-tetraenoate?
The InChIKey is HDGGPHMENKCBIK-TWIZRCNBSA-N. The full InChI is InChI=1S/C22H28O3/c1-16(8-7-9-17(2)14-21(24)25-6)10-11-20-18(3)19(15-23)12-13-22(20,4)5/h7-11,14H,12-13H2,1-6H3/b9-7?,11-10?,16-8?,17-14+.
What are the key properties of methyl (2E)-3,7-dimethyl-9-[2,6,6-trimethyl-3-(oxomethylidene)cyclohexen-1-yl]nona-2,4,6,8-tetraenoate?
methyl (2E)-3,7-dimethyl-9-[2,6,6-trimethyl-3-(oxomethylidene)cyclohexen-1-yl]nona-2,4,6,8-tetraenoate has a molecular weight of 340.46 g/mol, XLogP of 5.06, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-3,7-dimethyl-9-[2,6,6-trimethyl-3-(oxomethylidene)cyclohexen-1-yl]nona-2,4,6,8-tetraenoate is sourced from PubChem (CID 175101927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).