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

C23H33NO4 — CID 11531170

IUPAC2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-3-hydroxypropanoic acid
SMILESCC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)NC(CO)C(=O)O)C(C)(C)CCC1
InChIInChI=1S/C23H33NO4/c1-16(11-12-19-18(3)10-7-13-23(19,4)5)8-6-9-17(2)14-21(26)24-20(15-25)22(27)28/h6,8-9,11-12,14,20,25H,7,10,13,15H2,1-5H3,(H,24,26)(H,27,28)/b9-6+,12-11+,16-8+,17-14+
InChIKeyLMAARKZBQFFVIV-VTLMDCEISA-N
MW387.52 g/mol
LogP4.08
Rot. Bonds8

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

2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-3-hydroxypropanoic acid (PubChem CID 11531170) has the molecular formula C23H33NO4 and a molecular weight of 387.52 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]-3-hydroxypropanoic 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]-3-hydroxypropanoic acid
PubChem CID11531170
Molecular FormulaC23H33NO4
Molecular Weight387.52 g/mol
Exact Mass387.24
IUPAC Name2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-3-hydroxypropanoic acid
SMILESCC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)NC(CO)C(=O)O)C(C)(C)CCC1
InChIInChI=1S/C23H33NO4/c1-16(11-12-19-18(3)10-7-13-23(19,4)5)8-6-9-17(2)14-21(26)24-20(15-25)22(27)28/h6,8-9,11-12,14,20,25H,7,10,13,15H2,1-5H3,(H,24,26)(H,27,28)/b9-6+,12-11+,16-8+,17-14+
InChIKeyLMAARKZBQFFVIV-VTLMDCEISA-N
XLogP4.08
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.52
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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]-3-hydroxypropanoic 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]-3-hydroxypropanoic acid (CID 11531170) is 2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-3-hydroxypropanoic 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]-3-hydroxypropanoic 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]-3-hydroxypropanoic acid is CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)NC(CO)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]-3-hydroxypropanoic acid?
The InChIKey is LMAARKZBQFFVIV-VTLMDCEISA-N. The full InChI is InChI=1S/C23H33NO4/c1-16(11-12-19-18(3)10-7-13-23(19,4)5)8-6-9-17(2)14-21(26)24-20(15-25)22(27)28/h6,8-9,11-12,14,20,25H,7,10,13,15H2,1-5H3,(H,24,26)(H,27,28)/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]-3-hydroxypropanoic acid?
2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-3-hydroxypropanoic acid has a molecular weight of 387.52 g/mol, XLogP of 4.08, 8 rotatable bonds, 3 hydrogen bond donors, and 3 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]-3-hydroxypropanoic acid is sourced from PubChem (CID 11531170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).