(2E,4E,6E,8Z)-9-amino-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid

C20H29NO2 — CID 175479299

IUPAC(2E,4E,6E,8Z)-9-amino-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid
SMILESCC1=C(/C(N)=C/C(C)=C/C=C/C(C)=C/C(=O)O)C(C)(C)CCC1
InChIInChI=1S/C20H29NO2/c1-14(8-6-9-15(2)13-18(22)23)12-17(21)19-16(3)10-7-11-20(19,4)5/h6,8-9,12-13H,7,10-11,21H2,1-5H3,(H,22,23)/b9-6+,14-8+,15-13+,17-12-
InChIKeyHWKBBQRYKAOPOQ-BABOBCEUSA-N
MW315.46 g/mol
LogP4.89
Rot. Bonds5

About (2E,4E,6E,8Z)-9-amino-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid

(2E,4E,6E,8Z)-9-amino-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid (PubChem CID 175479299) has the molecular formula C20H29NO2 and a molecular weight of 315.46 g/mol. Its IUPAC name is (2E,4E,6E,8Z)-9-amino-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid.

Molecular Properties

Compound Name(2E,4E,6E,8Z)-9-amino-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid
PubChem CID175479299
Molecular FormulaC20H29NO2
Molecular Weight315.46 g/mol
Exact Mass315.22
IUPAC Name(2E,4E,6E,8Z)-9-amino-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid
SMILESCC1=C(/C(N)=C/C(C)=C/C=C/C(C)=C/C(=O)O)C(C)(C)CCC1
InChIInChI=1S/C20H29NO2/c1-14(8-6-9-15(2)13-18(22)23)12-17(21)19-16(3)10-7-11-20(19,4)5/h6,8-9,12-13H,7,10-11,21H2,1-5H3,(H,22,23)/b9-6+,14-8+,15-13+,17-12-
InChIKeyHWKBBQRYKAOPOQ-BABOBCEUSA-N
XLogP4.89
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.46
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2E,4E,6E,8Z)-9-amino-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid with MolForge

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Launch Full Analysis

Related Compounds

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
(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
(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,6Z,8E)-7-methyl-9-(2,6,6-trimethylcyclohexen-1-yl)-3-(tritritiomethyl)nona-2,4,6,8-tetraenoic acid
CID 10518761
3-methyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid
CID 123200004
(2Z,4Z,6E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6-trienoic acid
CID 5326825
8-amino-8-oxo-6-(2,6,6-trimethylcyclohexen-1-yl)octa-2,4,6-trienoic acid
CID 173345906
(3E,5E,7Z,9E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,5,7,9-tetraen-2-one
CID 157286285
(5E,7E,9E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,5,7,9-tetraen-2-one
CID 123976151
sodium (6Z)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate
CID 87392324
[(1R)-2-[(1E,3E,5E,7E)-8-carboxy-3,7-dimethylocta-1,3,5,7-tetraenyl]-1,3-dimethylcyclohex-2-en-1-yl]-dimethylazanium
CID 161084269

Frequently Asked Questions

What is the IUPAC name of (2E,4E,6E,8Z)-9-amino-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid?
The IUPAC name of (2E,4E,6E,8Z)-9-amino-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid (CID 175479299) is (2E,4E,6E,8Z)-9-amino-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid.
What is the SMILES notation for (2E,4E,6E,8Z)-9-amino-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid?
The canonical SMILES for (2E,4E,6E,8Z)-9-amino-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid is CC1=C(/C(N)=C/C(C)=C/C=C/C(C)=C/C(=O)O)C(C)(C)CCC1.
What is the InChIKey of (2E,4E,6E,8Z)-9-amino-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid?
The InChIKey is HWKBBQRYKAOPOQ-BABOBCEUSA-N. The full InChI is InChI=1S/C20H29NO2/c1-14(8-6-9-15(2)13-18(22)23)12-17(21)19-16(3)10-7-11-20(19,4)5/h6,8-9,12-13H,7,10-11,21H2,1-5H3,(H,22,23)/b9-6+,14-8+,15-13+,17-12-.
What are the key properties of (2E,4E,6E,8Z)-9-amino-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid?
(2E,4E,6E,8Z)-9-amino-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid has a molecular weight of 315.46 g/mol, XLogP of 4.89, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6E,8Z)-9-amino-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid is sourced from PubChem (CID 175479299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).