ethyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)(914C)nona-2,4,6,8-tetraenoate

C22H32O2 — CID 10568449

IUPACethyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)(914C)nona-2,4,6,8-tetraenoate
SMILESCCOC(=O)/C=C(C)/C=C/C=C(C)/C=[14CH]/C1=C(C)CCCC1(C)C
InChIInChI=1S/C22H32O2/c1-7-24-21(23)16-18(3)11-8-10-17(2)13-14-20-19(4)12-9-15-22(20,5)6/h8,10-11,13-14,16H,7,9,12,15H2,1-6H3/b11-8+,14-13+,17-10+,18-16+/i14+2
InChIKeyZELWYCSDHIFMOP-RIPNLFTNSA-N
MW330.49 g/mol
LogP6.08
Rot. Bonds6

About ethyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)(914C)nona-2,4,6,8-tetraenoate

ethyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)(914C)nona-2,4,6,8-tetraenoate (PubChem CID 10568449) has the molecular formula C22H32O2 and a molecular weight of 330.49 g/mol. Its IUPAC name is ethyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)(914C)nona-2,4,6,8-tetraenoate.

Molecular Properties

Compound Nameethyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)(914C)nona-2,4,6,8-tetraenoate
PubChem CID10568449
Molecular FormulaC22H32O2
Molecular Weight330.49 g/mol
Exact Mass330.24
IUPAC Nameethyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)(914C)nona-2,4,6,8-tetraenoate
SMILESCCOC(=O)/C=C(C)/C=C/C=C(C)/C=[14CH]/C1=C(C)CCCC1(C)C
InChIInChI=1S/C22H32O2/c1-7-24-21(23)16-18(3)11-8-10-17(2)13-14-20-19(4)12-9-15-22(20,5)6/h8,10-11,13-14,16H,7,9,12,15H2,1-6H3/b11-8+,14-13+,17-10+,18-16+/i14+2
InChIKeyZELWYCSDHIFMOP-RIPNLFTNSA-N
XLogP6.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.49
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,3,3-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate
CID 10853756
butyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate
CID 10450945
2-methylpropyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate
CID 10316249
2-(diethylamino)ethyl (6Z)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate
CID 87392953
amino (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate
CID 175600575
3-[(2E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]oxy-2,2-dimethylpropanoic acid
CID 173293809
ethyl (2E,4E,6Z)-7-(4a,8-dimethyl-4,5,6,7-tetrahydro-3H-naphthalen-2-yl)-3-methylocta-2,4,6-trienoate
CID 10593278
3-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]oxy-2-methylpropanoic acid
CID 18800981
ethyl (2E,4E,6Z,8E)-9-(4,5-dideuterio-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoate
CID 10088042
[2-(acetyloxymethyl)-3-hydroxy-2-(hydroxymethyl)propyl] 3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate
CID 54511422
[(2S)-2-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]oxy-3-sulfanylpropyl] (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate
CID 102061214
ethyl (2E,4E,6E,8E)-4,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate
CID 13491739

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)(914C)nona-2,4,6,8-tetraenoate?
The IUPAC name of ethyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)(914C)nona-2,4,6,8-tetraenoate (CID 10568449) is ethyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)(914C)nona-2,4,6,8-tetraenoate.
What is the SMILES notation for ethyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)(914C)nona-2,4,6,8-tetraenoate?
The canonical SMILES for ethyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)(914C)nona-2,4,6,8-tetraenoate is CCOC(=O)/C=C(C)/C=C/C=C(C)/C=[14CH]/C1=C(C)CCCC1(C)C.
What is the InChIKey of ethyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)(914C)nona-2,4,6,8-tetraenoate?
The InChIKey is ZELWYCSDHIFMOP-RIPNLFTNSA-N. The full InChI is InChI=1S/C22H32O2/c1-7-24-21(23)16-18(3)11-8-10-17(2)13-14-20-19(4)12-9-15-22(20,5)6/h8,10-11,13-14,16H,7,9,12,15H2,1-6H3/b11-8+,14-13+,17-10+,18-16+/i14+2.
What are the key properties of ethyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)(914C)nona-2,4,6,8-tetraenoate?
ethyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)(914C)nona-2,4,6,8-tetraenoate has a molecular weight of 330.49 g/mol, XLogP of 6.08, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)(914C)nona-2,4,6,8-tetraenoate is sourced from PubChem (CID 10568449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).