ethyl (E)-3-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-6,6-dimethoxy-3-oxocyclohexa-1,4-dien-1-yl]prop-2-enoate

C18H22O7 — CID 10593990

IUPACethyl (E)-3-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-6,6-dimethoxy-3-oxocyclohexa-1,4-dien-1-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/C1=CC(OC)(OC)C(/C=C/C(=O)OCC)=CC1=O
InChIInChI=1S/C18H22O7/c1-5-24-16(20)9-7-13-12-18(22-3,23-4)14(11-15(13)19)8-10-17(21)25-6-2/h7-12H,5-6H2,1-4H3/b9-7+,10-8+
InChIKeyODZAEUJWTNEXGK-FIFLTTCUSA-N
MW350.37 g/mol
LogP1.65
Rot. Bonds8

About ethyl (E)-3-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-6,6-dimethoxy-3-oxocyclohexa-1,4-dien-1-yl]prop-2-enoate

ethyl (E)-3-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-6,6-dimethoxy-3-oxocyclohexa-1,4-dien-1-yl]prop-2-enoate (PubChem CID 10593990) has the molecular formula C18H22O7 and a molecular weight of 350.37 g/mol. Its IUPAC name is ethyl (E)-3-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-6,6-dimethoxy-3-oxocyclohexa-1,4-dien-1-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-6,6-dimethoxy-3-oxocyclohexa-1,4-dien-1-yl]prop-2-enoate
PubChem CID10593990
Molecular FormulaC18H22O7
Molecular Weight350.37 g/mol
Exact Mass350.14
IUPAC Nameethyl (E)-3-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-6,6-dimethoxy-3-oxocyclohexa-1,4-dien-1-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/C1=CC(OC)(OC)C(/C=C/C(=O)OCC)=CC1=O
InChIInChI=1S/C18H22O7/c1-5-24-16(20)9-7-13-12-18(22-3,23-4)14(11-15(13)19)8-10-17(21)25-6-2/h7-12H,5-6H2,1-4H3/b9-7+,10-8+
InChIKeyODZAEUJWTNEXGK-FIFLTTCUSA-N
XLogP1.65
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-6,6-dimethoxy-3-oxocyclohexa-1,4-dien-1-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-6,6-dimethoxy-3-oxocyclohexa-1,4-dien-1-yl]prop-2-enoate (CID 10593990) is ethyl (E)-3-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-6,6-dimethoxy-3-oxocyclohexa-1,4-dien-1-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-6,6-dimethoxy-3-oxocyclohexa-1,4-dien-1-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-6,6-dimethoxy-3-oxocyclohexa-1,4-dien-1-yl]prop-2-enoate is CCOC(=O)/C=C/C1=CC(OC)(OC)C(/C=C/C(=O)OCC)=CC1=O.
What is the InChIKey of ethyl (E)-3-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-6,6-dimethoxy-3-oxocyclohexa-1,4-dien-1-yl]prop-2-enoate?
The InChIKey is ODZAEUJWTNEXGK-FIFLTTCUSA-N. The full InChI is InChI=1S/C18H22O7/c1-5-24-16(20)9-7-13-12-18(22-3,23-4)14(11-15(13)19)8-10-17(21)25-6-2/h7-12H,5-6H2,1-4H3/b9-7+,10-8+.
What are the key properties of ethyl (E)-3-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-6,6-dimethoxy-3-oxocyclohexa-1,4-dien-1-yl]prop-2-enoate?
ethyl (E)-3-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-6,6-dimethoxy-3-oxocyclohexa-1,4-dien-1-yl]prop-2-enoate has a molecular weight of 350.37 g/mol, XLogP of 1.65, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-6,6-dimethoxy-3-oxocyclohexa-1,4-dien-1-yl]prop-2-enoate is sourced from PubChem (CID 10593990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).