methyl 9-(4,5-dimethoxy-5-methyl-3,6-dioxocyclohexen-1-yl)nona-2,4,6,8-tetraenoate

C19H22O6 — CID 173429814

IUPACmethyl 9-(4,5-dimethoxy-5-methyl-3,6-dioxocyclohexen-1-yl)nona-2,4,6,8-tetraenoate
SMILESCOC(=O)C=CC=CC=CC=CC1=CC(=O)C(OC)C(C)(OC)C1=O
InChIInChI=1S/C19H22O6/c1-19(25-4)17(22)14(13-15(20)18(19)24-3)11-9-7-5-6-8-10-12-16(21)23-2/h5-13,18H,1-4H3
InChIKeyLGEMDVSNMGSJLM-UHFFFAOYSA-N
MW346.38 g/mol
LogP1.88
Rot. Bonds7

About methyl 9-(4,5-dimethoxy-5-methyl-3,6-dioxocyclohexen-1-yl)nona-2,4,6,8-tetraenoate

methyl 9-(4,5-dimethoxy-5-methyl-3,6-dioxocyclohexen-1-yl)nona-2,4,6,8-tetraenoate (PubChem CID 173429814) has the molecular formula C19H22O6 and a molecular weight of 346.38 g/mol. Its IUPAC name is methyl 9-(4,5-dimethoxy-5-methyl-3,6-dioxocyclohexen-1-yl)nona-2,4,6,8-tetraenoate.

Molecular Properties

Compound Namemethyl 9-(4,5-dimethoxy-5-methyl-3,6-dioxocyclohexen-1-yl)nona-2,4,6,8-tetraenoate
PubChem CID173429814
Molecular FormulaC19H22O6
Molecular Weight346.38 g/mol
Exact Mass346.14
IUPAC Namemethyl 9-(4,5-dimethoxy-5-methyl-3,6-dioxocyclohexen-1-yl)nona-2,4,6,8-tetraenoate
SMILESCOC(=O)C=CC=CC=CC=CC1=CC(=O)C(OC)C(C)(OC)C1=O
InChIInChI=1S/C19H22O6/c1-19(25-4)17(22)14(13-15(20)18(19)24-3)11-9-7-5-6-8-10-12-16(21)23-2/h5-13,18H,1-4H3
InChIKeyLGEMDVSNMGSJLM-UHFFFAOYSA-N
XLogP1.88
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 methyl 9-(4,5-dimethoxy-5-methyl-3,6-dioxocyclohexen-1-yl)nona-2,4,6,8-tetraenoate?
The IUPAC name of methyl 9-(4,5-dimethoxy-5-methyl-3,6-dioxocyclohexen-1-yl)nona-2,4,6,8-tetraenoate (CID 173429814) is methyl 9-(4,5-dimethoxy-5-methyl-3,6-dioxocyclohexen-1-yl)nona-2,4,6,8-tetraenoate.
What is the SMILES notation for methyl 9-(4,5-dimethoxy-5-methyl-3,6-dioxocyclohexen-1-yl)nona-2,4,6,8-tetraenoate?
The canonical SMILES for methyl 9-(4,5-dimethoxy-5-methyl-3,6-dioxocyclohexen-1-yl)nona-2,4,6,8-tetraenoate is COC(=O)C=CC=CC=CC=CC1=CC(=O)C(OC)C(C)(OC)C1=O.
What is the InChIKey of methyl 9-(4,5-dimethoxy-5-methyl-3,6-dioxocyclohexen-1-yl)nona-2,4,6,8-tetraenoate?
The InChIKey is LGEMDVSNMGSJLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O6/c1-19(25-4)17(22)14(13-15(20)18(19)24-3)11-9-7-5-6-8-10-12-16(21)23-2/h5-13,18H,1-4H3.
What are the key properties of methyl 9-(4,5-dimethoxy-5-methyl-3,6-dioxocyclohexen-1-yl)nona-2,4,6,8-tetraenoate?
methyl 9-(4,5-dimethoxy-5-methyl-3,6-dioxocyclohexen-1-yl)nona-2,4,6,8-tetraenoate has a molecular weight of 346.38 g/mol, XLogP of 1.88, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-(4,5-dimethoxy-5-methyl-3,6-dioxocyclohexen-1-yl)nona-2,4,6,8-tetraenoate is sourced from PubChem (CID 173429814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).