8-amino-8-oxo-6-(2,6,6-trimethylcyclohexen-1-yl)octa-2,4,6-trienoic acid

C17H23NO3 — CID 173345906

IUPAC8-amino-8-oxo-6-(2,6,6-trimethylcyclohexen-1-yl)octa-2,4,6-trienoic acid
SMILESCC1=C(C(C=CC=CC(=O)O)=CC(N)=O)C(C)(C)CCC1
InChIInChI=1S/C17H23NO3/c1-12-7-6-10-17(2,3)16(12)13(11-14(18)19)8-4-5-9-15(20)21/h4-5,8-9,11H,6-7,10H2,1-3H3,(H2,18,19)(H,20,21)
InChIKeyWWSPOSHKYHBSRW-UHFFFAOYSA-N
MW289.38 g/mol
LogP3.12
Rot. Bonds5

About 8-amino-8-oxo-6-(2,6,6-trimethylcyclohexen-1-yl)octa-2,4,6-trienoic acid

8-amino-8-oxo-6-(2,6,6-trimethylcyclohexen-1-yl)octa-2,4,6-trienoic acid (PubChem CID 173345906) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is 8-amino-8-oxo-6-(2,6,6-trimethylcyclohexen-1-yl)octa-2,4,6-trienoic acid.

Molecular Properties

Compound Name8-amino-8-oxo-6-(2,6,6-trimethylcyclohexen-1-yl)octa-2,4,6-trienoic acid
PubChem CID173345906
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Name8-amino-8-oxo-6-(2,6,6-trimethylcyclohexen-1-yl)octa-2,4,6-trienoic acid
SMILESCC1=C(C(C=CC=CC(=O)O)=CC(N)=O)C(C)(C)CCC1
InChIInChI=1S/C17H23NO3/c1-12-7-6-10-17(2,3)16(12)13(11-14(18)19)8-4-5-9-15(20)21/h4-5,8-9,11H,6-7,10H2,1-3H3,(H2,18,19)(H,20,21)
InChIKeyWWSPOSHKYHBSRW-UHFFFAOYSA-N
XLogP3.12
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 53.12
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 8-amino-8-oxo-6-(2,6,6-trimethylcyclohexen-1-yl)octa-2,4,6-trienoic acid with MolForge

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Launch Full Analysis

Related Compounds

(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
3-methyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid
CID 123200004
(E)-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoic acid
CID 5383969
(E)-1-(2,6,6-trimethylcyclohexen-1-yl)pent-2-en-1-one
CID 23338010
(2Z,4E,8E)-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,8-trien-6-ynoic acid
CID 101179373
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
(2Z,4Z,6E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6-trienoic acid
CID 5326825
(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;methanol
CID 175522438
(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,6Z,8E)-7-methyl-9-(2,6,6-trimethylcyclohexen-1-yl)-3-(tritritiomethyl)nona-2,4,6,8-tetraenoic acid
CID 10518761
(E)-3-(2,7-dimethylspiro[2.5]oct-7-en-8-yl)prop-2-enoic acid
CID 143530562

Frequently Asked Questions

What is the IUPAC name of 8-amino-8-oxo-6-(2,6,6-trimethylcyclohexen-1-yl)octa-2,4,6-trienoic acid?
The IUPAC name of 8-amino-8-oxo-6-(2,6,6-trimethylcyclohexen-1-yl)octa-2,4,6-trienoic acid (CID 173345906) is 8-amino-8-oxo-6-(2,6,6-trimethylcyclohexen-1-yl)octa-2,4,6-trienoic acid.
What is the SMILES notation for 8-amino-8-oxo-6-(2,6,6-trimethylcyclohexen-1-yl)octa-2,4,6-trienoic acid?
The canonical SMILES for 8-amino-8-oxo-6-(2,6,6-trimethylcyclohexen-1-yl)octa-2,4,6-trienoic acid is CC1=C(C(C=CC=CC(=O)O)=CC(N)=O)C(C)(C)CCC1.
What is the InChIKey of 8-amino-8-oxo-6-(2,6,6-trimethylcyclohexen-1-yl)octa-2,4,6-trienoic acid?
The InChIKey is WWSPOSHKYHBSRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c1-12-7-6-10-17(2,3)16(12)13(11-14(18)19)8-4-5-9-15(20)21/h4-5,8-9,11H,6-7,10H2,1-3H3,(H2,18,19)(H,20,21).
What are the key properties of 8-amino-8-oxo-6-(2,6,6-trimethylcyclohexen-1-yl)octa-2,4,6-trienoic acid?
8-amino-8-oxo-6-(2,6,6-trimethylcyclohexen-1-yl)octa-2,4,6-trienoic acid has a molecular weight of 289.38 g/mol, XLogP of 3.12, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-amino-8-oxo-6-(2,6,6-trimethylcyclohexen-1-yl)octa-2,4,6-trienoic acid is sourced from PubChem (CID 173345906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).