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

C22H31NO3 — CID 5379396

IUPAC2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]acetic acid
SMILESCC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)NCC(=O)O)C(C)(C)CCC1
InChIInChI=1S/C22H31NO3/c1-16(11-12-19-18(3)10-7-13-22(19,4)5)8-6-9-17(2)14-20(24)23-15-21(25)26/h6,8-9,11-12,14H,7,10,13,15H2,1-5H3,(H,23,24)(H,25,26)/b9-6+,12-11+,16-8+,17-14+
InChIKeyZETCVMXUHPTVOW-VTLMDCEISA-N
MW357.49 g/mol
LogP4.72
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]acetic acid

2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]acetic acid (PubChem CID 5379396) has the molecular formula C22H31NO3 and a molecular weight of 357.49 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]acetic 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]acetic acid
PubChem CID5379396
Molecular FormulaC22H31NO3
Molecular Weight357.49 g/mol
Exact Mass357.23
IUPAC Name2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]acetic acid
SMILESCC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)NCC(=O)O)C(C)(C)CCC1
InChIInChI=1S/C22H31NO3/c1-16(11-12-19-18(3)10-7-13-22(19,4)5)8-6-9-17(2)14-20(24)23-15-21(25)26/h6,8-9,11-12,14H,7,10,13,15H2,1-5H3,(H,23,24)(H,25,26)/b9-6+,12-11+,16-8+,17-14+
InChIKeyZETCVMXUHPTVOW-VTLMDCEISA-N
XLogP4.72
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.49
LogP ≤ 54.72
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]acetic 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]acetic acid (CID 5379396) is 2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]acetic 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]acetic 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]acetic acid is CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)NCC(=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]acetic acid?
The InChIKey is ZETCVMXUHPTVOW-VTLMDCEISA-N. The full InChI is InChI=1S/C22H31NO3/c1-16(11-12-19-18(3)10-7-13-22(19,4)5)8-6-9-17(2)14-20(24)23-15-21(25)26/h6,8-9,11-12,14H,7,10,13,15H2,1-5H3,(H,23,24)(H,25,26)/b9-6+,12-11+,16-8+,17-14+.
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]acetic acid?
2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]acetic acid has a molecular weight of 357.49 g/mol, XLogP of 4.72, 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]acetic acid is sourced from PubChem (CID 5379396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).