[3-[(E)-3-methoxyprop-1-enyl]-7-methyl-6,8-dioxoisochromen-7-yl] propanoate

C17H18O6 — CID 16759496

IUPAC[3-[(E)-3-methoxyprop-1-enyl]-7-methyl-6,8-dioxoisochromen-7-yl] propanoate
SMILESCCC(=O)OC1(C)C(=O)C=C2C=C(/C=C/COC)OC=C2C1=O
InChIInChI=1S/C17H18O6/c1-4-15(19)23-17(2)14(18)9-11-8-12(6-5-7-21-3)22-10-13(11)16(17)20/h5-6,8-10H,4,7H2,1-3H3/b6-5+
InChIKeyPXTTYOMXNKEDBB-AATRIKPKSA-N
MW318.33 g/mol
LogP1.78
Rot. Bonds5

About [3-[(E)-3-methoxyprop-1-enyl]-7-methyl-6,8-dioxoisochromen-7-yl] propanoate

[3-[(E)-3-methoxyprop-1-enyl]-7-methyl-6,8-dioxoisochromen-7-yl] propanoate (PubChem CID 16759496) has the molecular formula C17H18O6 and a molecular weight of 318.33 g/mol. Its IUPAC name is [3-[(E)-3-methoxyprop-1-enyl]-7-methyl-6,8-dioxoisochromen-7-yl] propanoate.

Molecular Properties

Compound Name[3-[(E)-3-methoxyprop-1-enyl]-7-methyl-6,8-dioxoisochromen-7-yl] propanoate
PubChem CID16759496
Molecular FormulaC17H18O6
Molecular Weight318.33 g/mol
Exact Mass318.11
IUPAC Name[3-[(E)-3-methoxyprop-1-enyl]-7-methyl-6,8-dioxoisochromen-7-yl] propanoate
SMILESCCC(=O)OC1(C)C(=O)C=C2C=C(/C=C/COC)OC=C2C1=O
InChIInChI=1S/C17H18O6/c1-4-15(19)23-17(2)14(18)9-11-8-12(6-5-7-21-3)22-10-13(11)16(17)20/h5-6,8-10H,4,7H2,1-3H3/b6-5+
InChIKeyPXTTYOMXNKEDBB-AATRIKPKSA-N
XLogP1.78
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[(E)-3-methoxyprop-1-enyl]-7-methyl-6,8-dioxoisochromen-7-yl] propanoate?
The IUPAC name of [3-[(E)-3-methoxyprop-1-enyl]-7-methyl-6,8-dioxoisochromen-7-yl] propanoate (CID 16759496) is [3-[(E)-3-methoxyprop-1-enyl]-7-methyl-6,8-dioxoisochromen-7-yl] propanoate.
What is the SMILES notation for [3-[(E)-3-methoxyprop-1-enyl]-7-methyl-6,8-dioxoisochromen-7-yl] propanoate?
The canonical SMILES for [3-[(E)-3-methoxyprop-1-enyl]-7-methyl-6,8-dioxoisochromen-7-yl] propanoate is CCC(=O)OC1(C)C(=O)C=C2C=C(/C=C/COC)OC=C2C1=O.
What is the InChIKey of [3-[(E)-3-methoxyprop-1-enyl]-7-methyl-6,8-dioxoisochromen-7-yl] propanoate?
The InChIKey is PXTTYOMXNKEDBB-AATRIKPKSA-N. The full InChI is InChI=1S/C17H18O6/c1-4-15(19)23-17(2)14(18)9-11-8-12(6-5-7-21-3)22-10-13(11)16(17)20/h5-6,8-10H,4,7H2,1-3H3/b6-5+.
What are the key properties of [3-[(E)-3-methoxyprop-1-enyl]-7-methyl-6,8-dioxoisochromen-7-yl] propanoate?
[3-[(E)-3-methoxyprop-1-enyl]-7-methyl-6,8-dioxoisochromen-7-yl] propanoate has a molecular weight of 318.33 g/mol, XLogP of 1.78, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(E)-3-methoxyprop-1-enyl]-7-methyl-6,8-dioxoisochromen-7-yl] propanoate is sourced from PubChem (CID 16759496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).