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

C19H20O6 — CID 57258081

IUPACmethyl 9-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)nona-2,4,6,8-tetraenoate
SMILESCOC(=O)C=CC=CC=CC=CC1=C(C)C(=O)C(OC)=C(OC)C1=O
InChIInChI=1S/C19H20O6/c1-13-14(17(22)19(25-4)18(24-3)16(13)21)11-9-7-5-6-8-10-12-15(20)23-2/h5-12H,1-4H3
InChIKeyRMSPNVXGGNNSFW-UHFFFAOYSA-N
MW344.36 g/mol
LogP2.36
Rot. Bonds7

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

methyl 9-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)nona-2,4,6,8-tetraenoate (PubChem CID 57258081) has the molecular formula C19H20O6 and a molecular weight of 344.36 g/mol. Its IUPAC name is methyl 9-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)nona-2,4,6,8-tetraenoate.

Molecular Properties

Compound Namemethyl 9-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)nona-2,4,6,8-tetraenoate
PubChem CID57258081
Molecular FormulaC19H20O6
Molecular Weight344.36 g/mol
Exact Mass344.13
IUPAC Namemethyl 9-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)nona-2,4,6,8-tetraenoate
SMILESCOC(=O)C=CC=CC=CC=CC1=C(C)C(=O)C(OC)=C(OC)C1=O
InChIInChI=1S/C19H20O6/c1-13-14(17(22)19(25-4)18(24-3)16(13)21)11-9-7-5-6-8-10-12-15(20)23-2/h5-12H,1-4H3
InChIKeyRMSPNVXGGNNSFW-UHFFFAOYSA-N
XLogP2.36
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.36
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'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-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)nona-2,4,6,8-tetraenoate?
The IUPAC name of methyl 9-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)nona-2,4,6,8-tetraenoate (CID 57258081) is methyl 9-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)nona-2,4,6,8-tetraenoate.
What is the SMILES notation for methyl 9-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)nona-2,4,6,8-tetraenoate?
The canonical SMILES for methyl 9-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)nona-2,4,6,8-tetraenoate is COC(=O)C=CC=CC=CC=CC1=C(C)C(=O)C(OC)=C(OC)C1=O.
What is the InChIKey of methyl 9-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)nona-2,4,6,8-tetraenoate?
The InChIKey is RMSPNVXGGNNSFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O6/c1-13-14(17(22)19(25-4)18(24-3)16(13)21)11-9-7-5-6-8-10-12-15(20)23-2/h5-12H,1-4H3.
What are the key properties of methyl 9-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)nona-2,4,6,8-tetraenoate?
methyl 9-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)nona-2,4,6,8-tetraenoate has a molecular weight of 344.36 g/mol, XLogP of 2.36, 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-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)nona-2,4,6,8-tetraenoate is sourced from PubChem (CID 57258081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).