2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]propanoic acid

C23H33NO3 — CID 11516246

IUPAC2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]propanoic acid
SMILESCC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)NC(C)C(=O)O)C(C)(C)CCC1
InChIInChI=1S/C23H33NO3/c1-16(12-13-20-18(3)11-8-14-23(20,5)6)9-7-10-17(2)15-21(25)24-19(4)22(26)27/h7,9-10,12-13,15,19H,8,11,14H2,1-6H3,(H,24,25)(H,26,27)/b10-7+,13-12+,16-9+,17-15+
InChIKeyJSNAKIATBRGNKG-DXYSAURFSA-N
MW371.52 g/mol
LogP5.11
Rot. Bonds7

About 2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]propanoic acid

2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]propanoic acid (PubChem CID 11516246) has the molecular formula C23H33NO3 and a molecular weight of 371.52 g/mol. Its IUPAC name is 2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]propanoic acid
PubChem CID11516246
Molecular FormulaC23H33NO3
Molecular Weight371.52 g/mol
Exact Mass371.25
IUPAC Name2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]propanoic acid
SMILESCC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)NC(C)C(=O)O)C(C)(C)CCC1
InChIInChI=1S/C23H33NO3/c1-16(12-13-20-18(3)11-8-14-23(20,5)6)9-7-10-17(2)15-21(25)24-19(4)22(26)27/h7,9-10,12-13,15,19H,8,11,14H2,1-6H3,(H,24,25)(H,26,27)/b10-7+,13-12+,16-9+,17-15+
InChIKeyJSNAKIATBRGNKG-DXYSAURFSA-N
XLogP5.11
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.52
LogP ≤ 55.11
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]propanoic acid?
The IUPAC name of 2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]propanoic acid (CID 11516246) is 2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]propanoic acid.
What is the SMILES notation for 2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]propanoic acid?
The canonical SMILES for 2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]propanoic acid is CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)NC(C)C(=O)O)C(C)(C)CCC1.
What is the InChIKey of 2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]propanoic acid?
The InChIKey is JSNAKIATBRGNKG-DXYSAURFSA-N. The full InChI is InChI=1S/C23H33NO3/c1-16(12-13-20-18(3)11-8-14-23(20,5)6)9-7-10-17(2)15-21(25)24-19(4)22(26)27/h7,9-10,12-13,15,19H,8,11,14H2,1-6H3,(H,24,25)(H,26,27)/b10-7+,13-12+,16-9+,17-15+.
What are the key properties of 2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]propanoic acid?
2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]propanoic acid has a molecular weight of 371.52 g/mol, XLogP of 5.11, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]propanoic acid is sourced from PubChem (CID 11516246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).