4-[(4Z)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoxy]-3,4-dioxobutanoic acid

C24H32O5 — CID 87233906

IUPAC4-[(4Z)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoxy]-3,4-dioxobutanoic acid
SMILESCC(C=CC1=C(C)CCCC1(C)C)=C/C=C\C(C)=CCOC(=O)C(=O)CC(=O)O
InChIInChI=1S/C24H32O5/c1-17(11-12-20-19(3)10-7-14-24(20,4)5)8-6-9-18(2)13-15-29-23(28)21(25)16-22(26)27/h6,8-9,11-13H,7,10,14-16H2,1-5H3,(H,26,27)/b9-6-,12-11?,17-8?,18-13?
InChIKeySOCXGTVWBNOEQC-AFCRYGKHSA-N
MW400.52 g/mol
LogP5.11
Rot. Bonds9

About 4-[(4Z)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoxy]-3,4-dioxobutanoic acid

4-[(4Z)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoxy]-3,4-dioxobutanoic acid (PubChem CID 87233906) has the molecular formula C24H32O5 and a molecular weight of 400.52 g/mol. Its IUPAC name is 4-[(4Z)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoxy]-3,4-dioxobutanoic acid.

Molecular Properties

Compound Name4-[(4Z)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoxy]-3,4-dioxobutanoic acid
PubChem CID87233906
Molecular FormulaC24H32O5
Molecular Weight400.52 g/mol
Exact Mass400.22
IUPAC Name4-[(4Z)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoxy]-3,4-dioxobutanoic acid
SMILESCC(C=CC1=C(C)CCCC1(C)C)=C/C=C\C(C)=CCOC(=O)C(=O)CC(=O)O
InChIInChI=1S/C24H32O5/c1-17(11-12-20-19(3)10-7-14-24(20,4)5)8-6-9-18(2)13-15-29-23(28)21(25)16-22(26)27/h6,8-9,11-13H,7,10,14-16H2,1-5H3,(H,26,27)/b9-6-,12-11?,17-8?,18-13?
InChIKeySOCXGTVWBNOEQC-AFCRYGKHSA-N
XLogP5.11
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.52
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2Z,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)(1,2,5,6-13C4)nona-2,4,6,8-tetraenyl] acetate
CID 10854046
[(2Z,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] acetate
CID 10359171
[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] acetate
CID 5057
4-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoxy]-4-oxobutanoic acid
CID 23288992
4-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoxy]-2,3-dihydroxy-4-oxobutanoic acid
CID 54518127
2-aminoacetic acid;3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-amine
CID 129051322
sodium 6-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoxy]-6-oxohexanoate
CID 102244750
[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] hexanoate
CID 5352716
[3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienyl] acetate
CID 73097224
butanedioic acid;3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol
CID 173290118
bis[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] 2-acetamidobutanedioate
CID 22182702
(5E,7E,9E,11E)-6,10-dimethyl-12-(2,6,6-trimethylcyclohexen-1-yl)dodeca-5,7,9,11-tetraen-2-one
CID 11232654

Frequently Asked Questions

What is the IUPAC name of 4-[(4Z)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoxy]-3,4-dioxobutanoic acid?
The IUPAC name of 4-[(4Z)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoxy]-3,4-dioxobutanoic acid (CID 87233906) is 4-[(4Z)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoxy]-3,4-dioxobutanoic acid.
What is the SMILES notation for 4-[(4Z)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoxy]-3,4-dioxobutanoic acid?
The canonical SMILES for 4-[(4Z)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoxy]-3,4-dioxobutanoic acid is CC(C=CC1=C(C)CCCC1(C)C)=C/C=C\C(C)=CCOC(=O)C(=O)CC(=O)O.
What is the InChIKey of 4-[(4Z)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoxy]-3,4-dioxobutanoic acid?
The InChIKey is SOCXGTVWBNOEQC-AFCRYGKHSA-N. The full InChI is InChI=1S/C24H32O5/c1-17(11-12-20-19(3)10-7-14-24(20,4)5)8-6-9-18(2)13-15-29-23(28)21(25)16-22(26)27/h6,8-9,11-13H,7,10,14-16H2,1-5H3,(H,26,27)/b9-6-,12-11?,17-8?,18-13?.
What are the key properties of 4-[(4Z)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoxy]-3,4-dioxobutanoic acid?
4-[(4Z)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoxy]-3,4-dioxobutanoic acid has a molecular weight of 400.52 g/mol, XLogP of 5.11, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4Z)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoxy]-3,4-dioxobutanoic acid is sourced from PubChem (CID 87233906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).