methyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,4,4,6,6-pentamethyl-3-oxocyclohexen-1-yl)nona-2,4,6,8-tetraenoate

C23H32O3 — CID 19891744

IUPACmethyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,4,4,6,6-pentamethyl-3-oxocyclohexen-1-yl)nona-2,4,6,8-tetraenoate
SMILESCOC(=O)/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C(=O)C(C)(C)CC1(C)C
InChIInChI=1S/C23H32O3/c1-16(10-9-11-17(2)14-20(24)26-8)12-13-19-18(3)21(25)23(6,7)15-22(19,4)5/h9-14H,15H2,1-8H3/b11-9+,13-12+,16-10+,17-14+
InChIKeyLMOBLSGANUODPB-DJRRULDNSA-N
MW356.51 g/mol
LogP5.51
Rot. Bonds5

About methyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,4,4,6,6-pentamethyl-3-oxocyclohexen-1-yl)nona-2,4,6,8-tetraenoate

methyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,4,4,6,6-pentamethyl-3-oxocyclohexen-1-yl)nona-2,4,6,8-tetraenoate (PubChem CID 19891744) has the molecular formula C23H32O3 and a molecular weight of 356.51 g/mol. Its IUPAC name is methyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,4,4,6,6-pentamethyl-3-oxocyclohexen-1-yl)nona-2,4,6,8-tetraenoate.

Molecular Properties

Compound Namemethyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,4,4,6,6-pentamethyl-3-oxocyclohexen-1-yl)nona-2,4,6,8-tetraenoate
PubChem CID19891744
Molecular FormulaC23H32O3
Molecular Weight356.51 g/mol
Exact Mass356.24
IUPAC Namemethyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,4,4,6,6-pentamethyl-3-oxocyclohexen-1-yl)nona-2,4,6,8-tetraenoate
SMILESCOC(=O)/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C(=O)C(C)(C)CC1(C)C
InChIInChI=1S/C23H32O3/c1-16(10-9-11-17(2)14-20(24)26-8)12-13-19-18(3)21(25)23(6,7)15-22(19,4)5/h9-14H,15H2,1-8H3/b11-9+,13-12+,16-10+,17-14+
InChIKeyLMOBLSGANUODPB-DJRRULDNSA-N
XLogP5.51
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.51
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,4,4,6,6-pentamethyl-3-oxocyclohexen-1-yl)nona-2,4,6,8-tetraenoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,4,4,6,6-pentamethyl-3-oxocyclohexen-1-yl)nona-2,4,6,8-tetraenoate?
The IUPAC name of methyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,4,4,6,6-pentamethyl-3-oxocyclohexen-1-yl)nona-2,4,6,8-tetraenoate (CID 19891744) is methyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,4,4,6,6-pentamethyl-3-oxocyclohexen-1-yl)nona-2,4,6,8-tetraenoate.
What is the SMILES notation for methyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,4,4,6,6-pentamethyl-3-oxocyclohexen-1-yl)nona-2,4,6,8-tetraenoate?
The canonical SMILES for methyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,4,4,6,6-pentamethyl-3-oxocyclohexen-1-yl)nona-2,4,6,8-tetraenoate is COC(=O)/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C(=O)C(C)(C)CC1(C)C.
What is the InChIKey of methyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,4,4,6,6-pentamethyl-3-oxocyclohexen-1-yl)nona-2,4,6,8-tetraenoate?
The InChIKey is LMOBLSGANUODPB-DJRRULDNSA-N. The full InChI is InChI=1S/C23H32O3/c1-16(10-9-11-17(2)14-20(24)26-8)12-13-19-18(3)21(25)23(6,7)15-22(19,4)5/h9-14H,15H2,1-8H3/b11-9+,13-12+,16-10+,17-14+.
What are the key properties of methyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,4,4,6,6-pentamethyl-3-oxocyclohexen-1-yl)nona-2,4,6,8-tetraenoate?
methyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,4,4,6,6-pentamethyl-3-oxocyclohexen-1-yl)nona-2,4,6,8-tetraenoate has a molecular weight of 356.51 g/mol, XLogP of 5.51, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,4,4,6,6-pentamethyl-3-oxocyclohexen-1-yl)nona-2,4,6,8-tetraenoate is sourced from PubChem (CID 19891744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).