[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] 2-(dimethylamino)acetate;2-hydroxypropane-1,2,3-tricarboxylic acid

C30H45NO9 — CID 44628962

IUPAC[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] 2-(dimethylamino)acetate;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCC1=C(/C=C/C(C)=C/C=C/C(C)=C/COC(=O)CN(C)C)C(C)(C)CCC1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C24H37NO2.C6H8O7/c1-19(13-14-22-21(3)12-9-16-24(22,4)5)10-8-11-20(2)15-17-27-23(26)18-25(6)7;7-3(8)1-6(13,5(11)12)2-4(9)10/h8,10-11,13-15H,9,12,16-18H2,1-7H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/b11-8+,14-13+,19-10+,20-15+;
InChIKeyLNNSIWDVHRGWDF-YHCQPEIKSA-N
MW563.69 g/mol
LogP4.37
Rot. Bonds13

About [(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] 2-(dimethylamino)acetate;2-hydroxypropane-1,2,3-tricarboxylic acid

[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] 2-(dimethylamino)acetate;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 44628962) has the molecular formula C30H45NO9 and a molecular weight of 563.69 g/mol. Its IUPAC name is [(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] 2-(dimethylamino)acetate;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] 2-(dimethylamino)acetate;2-hydroxypropane-1,2,3-tricarboxylic acid
PubChem CID44628962
Molecular FormulaC30H45NO9
Molecular Weight563.69 g/mol
Exact Mass563.31
IUPAC Name[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] 2-(dimethylamino)acetate;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCC1=C(/C=C/C(C)=C/C=C/C(C)=C/COC(=O)CN(C)C)C(C)(C)CCC1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C24H37NO2.C6H8O7/c1-19(13-14-22-21(3)12-9-16-24(22,4)5)10-8-11-20(2)15-17-27-23(26)18-25(6)7;7-3(8)1-6(13,5(11)12)2-4(9)10/h8,10-11,13-15H,9,12,16-18H2,1-7H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/b11-8+,14-13+,19-10+,20-15+;
InChIKeyLNNSIWDVHRGWDF-YHCQPEIKSA-N
XLogP4.37
TPSA161.67 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.69
LogP ≤ 54.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] 2-(dimethylamino)acetate;2-hydroxypropane-1,2,3-tricarboxylic acid with MolForge

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Related Compounds

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
[(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
[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] hexanoate
CID 5352716
[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] docosanoate
CID 11678860
4-[(4Z)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoxy]-3,4-dioxobutanoic acid
CID 87233906
2-(diethylamino)ethyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 44628956
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
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
butanedioic acid;3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol
CID 173290118

Frequently Asked Questions

What is the IUPAC name of [(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] 2-(dimethylamino)acetate;2-hydroxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of [(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] 2-(dimethylamino)acetate;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 44628962) is [(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] 2-(dimethylamino)acetate;2-hydroxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for [(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] 2-(dimethylamino)acetate;2-hydroxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for [(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] 2-(dimethylamino)acetate;2-hydroxypropane-1,2,3-tricarboxylic acid is CC1=C(/C=C/C(C)=C/C=C/C(C)=C/COC(=O)CN(C)C)C(C)(C)CCC1.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of [(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] 2-(dimethylamino)acetate;2-hydroxypropane-1,2,3-tricarboxylic acid?
The InChIKey is LNNSIWDVHRGWDF-YHCQPEIKSA-N. The full InChI is InChI=1S/C24H37NO2.C6H8O7/c1-19(13-14-22-21(3)12-9-16-24(22,4)5)10-8-11-20(2)15-17-27-23(26)18-25(6)7;7-3(8)1-6(13,5(11)12)2-4(9)10/h8,10-11,13-15H,9,12,16-18H2,1-7H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/b11-8+,14-13+,19-10+,20-15+;.
What are the key properties of [(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] 2-(dimethylamino)acetate;2-hydroxypropane-1,2,3-tricarboxylic acid?
[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] 2-(dimethylamino)acetate;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 563.69 g/mol, XLogP of 4.37, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] 2-(dimethylamino)acetate;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 44628962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).