methyl (2E,4E,6E,8E)-9-[4-(2-ethoxy-2-oxoethyl)-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenoate

C25H34O5 — CID 19891742

IUPACmethyl (2E,4E,6E,8E)-9-[4-(2-ethoxy-2-oxoethyl)-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenoate
SMILESCCOC(=O)CC1CC(C)(C)C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)OC)=C(C)C1=O
InChIInChI=1S/C25H34O5/c1-8-30-23(27)15-20-16-25(5,6)21(19(4)24(20)28)13-12-17(2)10-9-11-18(3)14-22(26)29-7/h9-14,20H,8,15-16H2,1-7H3/b11-9+,13-12+,17-10+,18-14+
InChIKeyJSMUUFKFTKRCAQ-KNSIPEQSSA-N
MW414.54 g/mol
LogP5.05
Rot. Bonds8

About methyl (2E,4E,6E,8E)-9-[4-(2-ethoxy-2-oxoethyl)-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenoate

methyl (2E,4E,6E,8E)-9-[4-(2-ethoxy-2-oxoethyl)-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenoate (PubChem CID 19891742) has the molecular formula C25H34O5 and a molecular weight of 414.54 g/mol. Its IUPAC name is methyl (2E,4E,6E,8E)-9-[4-(2-ethoxy-2-oxoethyl)-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenoate.

Molecular Properties

Compound Namemethyl (2E,4E,6E,8E)-9-[4-(2-ethoxy-2-oxoethyl)-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenoate
PubChem CID19891742
Molecular FormulaC25H34O5
Molecular Weight414.54 g/mol
Exact Mass414.24
IUPAC Namemethyl (2E,4E,6E,8E)-9-[4-(2-ethoxy-2-oxoethyl)-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenoate
SMILESCCOC(=O)CC1CC(C)(C)C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)OC)=C(C)C1=O
InChIInChI=1S/C25H34O5/c1-8-30-23(27)15-20-16-25(5,6)21(19(4)24(20)28)13-12-17(2)10-9-11-18(3)14-22(26)29-7/h9-14,20H,8,15-16H2,1-7H3/b11-9+,13-12+,17-10+,18-14+
InChIKeyJSMUUFKFTKRCAQ-KNSIPEQSSA-N
XLogP5.05
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.54
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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)-9-[4-(2-ethoxy-2-oxoethyl)-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2E,4E,6E,8E)-9-[4-(2-ethoxy-2-oxoethyl)-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenoate?
The IUPAC name of methyl (2E,4E,6E,8E)-9-[4-(2-ethoxy-2-oxoethyl)-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenoate (CID 19891742) is methyl (2E,4E,6E,8E)-9-[4-(2-ethoxy-2-oxoethyl)-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenoate.
What is the SMILES notation for methyl (2E,4E,6E,8E)-9-[4-(2-ethoxy-2-oxoethyl)-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenoate?
The canonical SMILES for methyl (2E,4E,6E,8E)-9-[4-(2-ethoxy-2-oxoethyl)-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenoate is CCOC(=O)CC1CC(C)(C)C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)OC)=C(C)C1=O.
What is the InChIKey of methyl (2E,4E,6E,8E)-9-[4-(2-ethoxy-2-oxoethyl)-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenoate?
The InChIKey is JSMUUFKFTKRCAQ-KNSIPEQSSA-N. The full InChI is InChI=1S/C25H34O5/c1-8-30-23(27)15-20-16-25(5,6)21(19(4)24(20)28)13-12-17(2)10-9-11-18(3)14-22(26)29-7/h9-14,20H,8,15-16H2,1-7H3/b11-9+,13-12+,17-10+,18-14+.
What are the key properties of methyl (2E,4E,6E,8E)-9-[4-(2-ethoxy-2-oxoethyl)-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenoate?
methyl (2E,4E,6E,8E)-9-[4-(2-ethoxy-2-oxoethyl)-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenoate has a molecular weight of 414.54 g/mol, XLogP of 5.05, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,4E,6E,8E)-9-[4-(2-ethoxy-2-oxoethyl)-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenoate is sourced from PubChem (CID 19891742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).