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

C32H49NO9 — CID 44628956

IUPAC2-(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
SMILESCCN(CC)CCOC(=O)/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C26H41NO2.C6H8O7/c1-8-27(9-2)18-19-29-25(28)20-22(4)13-10-12-21(3)15-16-24-23(5)14-11-17-26(24,6)7;7-3(8)1-6(13,5(11)12)2-4(9)10/h10,12-13,15-16,20H,8-9,11,14,17-19H2,1-7H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/b13-10+,16-15+,21-12+,22-20+;
InChIKeyFRPMXHSLJNWASW-XMHCNNHZSA-N
MW591.74 g/mol
LogP5.15
Rot. Bonds15

About 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

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 (PubChem CID 44628956) has the molecular formula C32H49NO9 and a molecular weight of 591.74 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID44628956
Molecular FormulaC32H49NO9
Molecular Weight591.74 g/mol
Exact Mass591.34
IUPAC Name2-(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
SMILESCCN(CC)CCOC(=O)/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C26H41NO2.C6H8O7/c1-8-27(9-2)18-19-29-25(28)20-22(4)13-10-12-21(3)15-16-24-23(5)14-11-17-26(24,6)7;7-3(8)1-6(13,5(11)12)2-4(9)10/h10,12-13,15-16,20H,8-9,11,14,17-19H2,1-7H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/b13-10+,16-15+,21-12+,22-20+;
InChIKeyFRPMXHSLJNWASW-XMHCNNHZSA-N
XLogP5.15
TPSA161.67 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.74
LogP ≤ 55.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

2-(diethylamino)ethyl (6Z)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate
CID 87392953
butyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate
CID 10450945
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
[(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
amino (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate
CID 175600575
(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid;platinum
CID 87812938
(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid;hydron
CID 87908258
(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid;methanol
CID 175522438
2-methylpropyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate
CID 10316249
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
sodium;(2E,4E,6Z,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid;hydride
CID 174585390
[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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCN(CC)CCOC(=O)/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 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?
The InChIKey is FRPMXHSLJNWASW-XMHCNNHZSA-N. The full InChI is InChI=1S/C26H41NO2.C6H8O7/c1-8-27(9-2)18-19-29-25(28)20-22(4)13-10-12-21(3)15-16-24-23(5)14-11-17-26(24,6)7;7-3(8)1-6(13,5(11)12)2-4(9)10/h10,12-13,15-16,20H,8-9,11,14,17-19H2,1-7H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/b13-10+,16-15+,21-12+,22-20+;.
What are the key properties of 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?
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 has a molecular weight of 591.74 g/mol, XLogP of 5.15, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 44628956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).