(2S)-2-aminobutanedioic acid;(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal

C24H35NO5 — CID 175184184

IUPAC(2S)-2-aminobutanedioic acid;(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal
SMILESCC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=O)C(C)(C)CCC1.N[C@@H](CC(=O)O)C(=O)O
InChIInChI=1S/C20H28O.C4H7NO4/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5;5-2(4(8)9)1-3(6)7/h6,8-9,11-13,15H,7,10,14H2,1-5H3;2H,1,5H2,(H,6,7)(H,8,9)/b9-6+,12-11+,16-8+,17-13+;/t;2-/m.0/s1
InChIKeyNCHRIRJFIPKKPQ-KNJSVQTQSA-N
MW417.55 g/mol
LogP4.59
Rot. Bonds8

About (2S)-2-aminobutanedioic acid;(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal

(2S)-2-aminobutanedioic acid;(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal (PubChem CID 175184184) has the molecular formula C24H35NO5 and a molecular weight of 417.55 g/mol. Its IUPAC name is (2S)-2-aminobutanedioic acid;(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal.

Molecular Properties

Compound Name(2S)-2-aminobutanedioic acid;(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal
PubChem CID175184184
Molecular FormulaC24H35NO5
Molecular Weight417.55 g/mol
Exact Mass417.25
IUPAC Name(2S)-2-aminobutanedioic acid;(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal
SMILESCC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=O)C(C)(C)CCC1.N[C@@H](CC(=O)O)C(=O)O
InChIInChI=1S/C20H28O.C4H7NO4/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5;5-2(4(8)9)1-3(6)7/h6,8-9,11-13,15H,7,10,14H2,1-5H3;2H,1,5H2,(H,6,7)(H,8,9)/b9-6+,12-11+,16-8+,17-13+;/t;2-/m.0/s1
InChIKeyNCHRIRJFIPKKPQ-KNJSVQTQSA-N
XLogP4.59
TPSA117.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 54.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

acetic acid;3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal
CID 173003609
(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal;(2Z,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal
CID 162052788
(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal;propane
CID 177352774
CID 173018096
CID 173018096
(4E)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienal
CID 148810051
2-aminoacetic acid;3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-amine
CID 129051322
(2E,4Z,6E)-3,9-dimethyl-7-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]deca-2,4,6-trienal
CID 101069451
2-aminoethanesulfonic acid;(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal
CID 87964106
1,3,3-trimethyl-2-[(1Z,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene
CID 54612003
2-hydroxy-5,9-dimethyl-11-(2,6,6-trimethylcyclohexen-1-yl)undeca-4,6,8,10-tetraenoic acid
CID 54106493
(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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-aminobutanedioic acid;(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal?
The IUPAC name of (2S)-2-aminobutanedioic acid;(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal (CID 175184184) is (2S)-2-aminobutanedioic acid;(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal.
What is the SMILES notation for (2S)-2-aminobutanedioic acid;(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal?
The canonical SMILES for (2S)-2-aminobutanedioic acid;(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal is CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=O)C(C)(C)CCC1.N[C@@H](CC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-aminobutanedioic acid;(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal?
The InChIKey is NCHRIRJFIPKKPQ-KNJSVQTQSA-N. The full InChI is InChI=1S/C20H28O.C4H7NO4/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5;5-2(4(8)9)1-3(6)7/h6,8-9,11-13,15H,7,10,14H2,1-5H3;2H,1,5H2,(H,6,7)(H,8,9)/b9-6+,12-11+,16-8+,17-13+;/t;2-/m.0/s1.
What are the key properties of (2S)-2-aminobutanedioic acid;(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal?
(2S)-2-aminobutanedioic acid;(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal has a molecular weight of 417.55 g/mol, XLogP of 4.59, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-aminobutanedioic acid;(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal is sourced from PubChem (CID 175184184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).