(2E,4E,6E,8E)-2-methoxycarbonyl-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-2-en-1-yl)nona-2,4,6,8-tetraenoic acid

C22H30O4 — CID 100994580

IUPAC(2E,4E,6E,8E)-2-methoxycarbonyl-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-2-en-1-yl)nona-2,4,6,8-tetraenoic acid
SMILESCOC(=O)/C(C(=O)O)=C(C)/C=C/C=C(C)/C=C/C1C(C)=CCCC1(C)C
InChIInChI=1S/C22H30O4/c1-15(12-13-18-16(2)11-8-14-22(18,4)5)9-7-10-17(3)19(20(23)24)21(25)26-6/h7,9-13,18H,8,14H2,1-6H3,(H,23,24)/b10-7+,13-12+,15-9+,19-17+
InChIKeyCYCPXPBVIMJLIM-PEYMNDMMSA-N
MW358.48 g/mol
LogP5.00
Rot. Bonds6

About (2E,4E,6E,8E)-2-methoxycarbonyl-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-2-en-1-yl)nona-2,4,6,8-tetraenoic acid

(2E,4E,6E,8E)-2-methoxycarbonyl-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-2-en-1-yl)nona-2,4,6,8-tetraenoic acid (PubChem CID 100994580) has the molecular formula C22H30O4 and a molecular weight of 358.48 g/mol. Its IUPAC name is (2E,4E,6E,8E)-2-methoxycarbonyl-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-2-en-1-yl)nona-2,4,6,8-tetraenoic acid.

Molecular Properties

Compound Name(2E,4E,6E,8E)-2-methoxycarbonyl-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-2-en-1-yl)nona-2,4,6,8-tetraenoic acid
PubChem CID100994580
Molecular FormulaC22H30O4
Molecular Weight358.48 g/mol
Exact Mass358.21
IUPAC Name(2E,4E,6E,8E)-2-methoxycarbonyl-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-2-en-1-yl)nona-2,4,6,8-tetraenoic acid
SMILESCOC(=O)/C(C(=O)O)=C(C)/C=C/C=C(C)/C=C/C1C(C)=CCCC1(C)C
InChIInChI=1S/C22H30O4/c1-15(12-13-18-16(2)11-8-14-22(18,4)5)9-7-10-17(3)19(20(23)24)21(25)26-6/h7,9-13,18H,8,14H2,1-6H3,(H,23,24)/b10-7+,13-12+,15-9+,19-17+
InChIKeyCYCPXPBVIMJLIM-PEYMNDMMSA-N
XLogP5.00
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.48
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (2E,4E,6E,8E)-2-methoxycarbonyl-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-2-en-1-yl)nona-2,4,6,8-tetraenoic acid with MolForge

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Related Compounds

1,5,5-trimethyl-6-[(1E,3E,5E,7E,9E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-2-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene
CID 152743365
6-(4-methoxy-3-methylbuta-1,3-dienyl)-1,5,5-trimethylcyclohexene
CID 141385053
4,6,6-trimethyl-5-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-2-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-one
CID 150401094
3,5,5-trimethyl-4-[3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-2-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one
CID 123158227
(6R)-6-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaenyl]-1,5,5-trimethylcyclohexene
CID 5281230
(6R)-6-[(3E,7E,9E,11E,13Z,15Z,17E,19E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaenyl]-1,5,5-trimethylcyclohexene
CID 6324892
(3S)-2,2-dimethyl-3-[(3E,5E,7E,9Z,11E,13E,15E,17E,19E,21E)-3,7,11,16,20-pentamethyl-22-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]docosa-3,5,7,9,11,13,15,17,19,21-decaenyl]oxirane
CID 163037210
1,3,3-trimethyl-2-[(5E,7E,9E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-2-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene
CID 152743367
(2E,4E,6E,8E)-7-iodo-3-methyl-9-(2,6,6-trimethylcyclohex-2-en-1-yl)nona-2,4,6,8-tetraenenitrile
CID 11326830
2,6,6-trimethyl-1-[3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-2-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexa-1,3-diene
CID 163057366
3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-2-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-ol
CID 169423541
1-(2,6,6-trimethylcyclohex-2-en-1-yl)hex-1-en-3-one
CID 57134465

Frequently Asked Questions

What is the IUPAC name of (2E,4E,6E,8E)-2-methoxycarbonyl-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-2-en-1-yl)nona-2,4,6,8-tetraenoic acid?
The IUPAC name of (2E,4E,6E,8E)-2-methoxycarbonyl-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-2-en-1-yl)nona-2,4,6,8-tetraenoic acid (CID 100994580) is (2E,4E,6E,8E)-2-methoxycarbonyl-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-2-en-1-yl)nona-2,4,6,8-tetraenoic acid.
What is the SMILES notation for (2E,4E,6E,8E)-2-methoxycarbonyl-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-2-en-1-yl)nona-2,4,6,8-tetraenoic acid?
The canonical SMILES for (2E,4E,6E,8E)-2-methoxycarbonyl-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-2-en-1-yl)nona-2,4,6,8-tetraenoic acid is COC(=O)/C(C(=O)O)=C(C)/C=C/C=C(C)/C=C/C1C(C)=CCCC1(C)C.
What is the InChIKey of (2E,4E,6E,8E)-2-methoxycarbonyl-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-2-en-1-yl)nona-2,4,6,8-tetraenoic acid?
The InChIKey is CYCPXPBVIMJLIM-PEYMNDMMSA-N. The full InChI is InChI=1S/C22H30O4/c1-15(12-13-18-16(2)11-8-14-22(18,4)5)9-7-10-17(3)19(20(23)24)21(25)26-6/h7,9-13,18H,8,14H2,1-6H3,(H,23,24)/b10-7+,13-12+,15-9+,19-17+.
What are the key properties of (2E,4E,6E,8E)-2-methoxycarbonyl-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-2-en-1-yl)nona-2,4,6,8-tetraenoic acid?
(2E,4E,6E,8E)-2-methoxycarbonyl-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-2-en-1-yl)nona-2,4,6,8-tetraenoic acid has a molecular weight of 358.48 g/mol, XLogP of 5.00, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6E,8E)-2-methoxycarbonyl-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-2-en-1-yl)nona-2,4,6,8-tetraenoic acid is sourced from PubChem (CID 100994580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).