methyl 5-[6-ethoxy-1-(4-methoxy-3-methoxycarbonyl-5-methylphenyl)-6-oxohex-1-enyl]-2-methoxy-3-methylbenzoate

C28H34O8 — CID 503121

IUPACmethyl 5-[6-ethoxy-1-(4-methoxy-3-methoxycarbonyl-5-methylphenyl)-6-oxohex-1-enyl]-2-methoxy-3-methylbenzoate
SMILESCCOC(=O)CCCC=C(c1cc(C)c(OC)c(C(=O)OC)c1)c1cc(C)c(OC)c(C(=O)OC)c1
InChIInChI=1S/C28H34O8/c1-8-36-24(29)12-10-9-11-21(19-13-17(2)25(32-4)22(15-19)27(30)34-6)20-14-18(3)26(33-5)23(16-20)28(31)35-7/h11,13-16H,8-10,12H2,1-7H3
InChIKeyJYRRXLKPHZPCHK-UHFFFAOYSA-N
MW498.57 g/mol
LogP5.06
Rot. Bonds11

About methyl 5-[6-ethoxy-1-(4-methoxy-3-methoxycarbonyl-5-methylphenyl)-6-oxohex-1-enyl]-2-methoxy-3-methylbenzoate

methyl 5-[6-ethoxy-1-(4-methoxy-3-methoxycarbonyl-5-methylphenyl)-6-oxohex-1-enyl]-2-methoxy-3-methylbenzoate (PubChem CID 503121) has the molecular formula C28H34O8 and a molecular weight of 498.57 g/mol. Its IUPAC name is methyl 5-[6-ethoxy-1-(4-methoxy-3-methoxycarbonyl-5-methylphenyl)-6-oxohex-1-enyl]-2-methoxy-3-methylbenzoate.

Molecular Properties

Compound Namemethyl 5-[6-ethoxy-1-(4-methoxy-3-methoxycarbonyl-5-methylphenyl)-6-oxohex-1-enyl]-2-methoxy-3-methylbenzoate
PubChem CID503121
Molecular FormulaC28H34O8
Molecular Weight498.57 g/mol
Exact Mass498.23
IUPAC Namemethyl 5-[6-ethoxy-1-(4-methoxy-3-methoxycarbonyl-5-methylphenyl)-6-oxohex-1-enyl]-2-methoxy-3-methylbenzoate
SMILESCCOC(=O)CCCC=C(c1cc(C)c(OC)c(C(=O)OC)c1)c1cc(C)c(OC)c(C(=O)OC)c1
InChIInChI=1S/C28H34O8/c1-8-36-24(29)12-10-9-11-21(19-13-17(2)25(32-4)22(15-19)27(30)34-6)20-14-18(3)26(33-5)23(16-20)28(31)35-7/h11,13-16H,8-10,12H2,1-7H3
InChIKeyJYRRXLKPHZPCHK-UHFFFAOYSA-N
XLogP5.06
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.57
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[6-ethoxy-1-(4-methoxy-3-methoxycarbonyl-5-methylphenyl)-6-oxohex-1-enyl]-2-methoxy-3-methylbenzoate?
The IUPAC name of methyl 5-[6-ethoxy-1-(4-methoxy-3-methoxycarbonyl-5-methylphenyl)-6-oxohex-1-enyl]-2-methoxy-3-methylbenzoate (CID 503121) is methyl 5-[6-ethoxy-1-(4-methoxy-3-methoxycarbonyl-5-methylphenyl)-6-oxohex-1-enyl]-2-methoxy-3-methylbenzoate.
What is the SMILES notation for methyl 5-[6-ethoxy-1-(4-methoxy-3-methoxycarbonyl-5-methylphenyl)-6-oxohex-1-enyl]-2-methoxy-3-methylbenzoate?
The canonical SMILES for methyl 5-[6-ethoxy-1-(4-methoxy-3-methoxycarbonyl-5-methylphenyl)-6-oxohex-1-enyl]-2-methoxy-3-methylbenzoate is CCOC(=O)CCCC=C(c1cc(C)c(OC)c(C(=O)OC)c1)c1cc(C)c(OC)c(C(=O)OC)c1.
What is the InChIKey of methyl 5-[6-ethoxy-1-(4-methoxy-3-methoxycarbonyl-5-methylphenyl)-6-oxohex-1-enyl]-2-methoxy-3-methylbenzoate?
The InChIKey is JYRRXLKPHZPCHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34O8/c1-8-36-24(29)12-10-9-11-21(19-13-17(2)25(32-4)22(15-19)27(30)34-6)20-14-18(3)26(33-5)23(16-20)28(31)35-7/h11,13-16H,8-10,12H2,1-7H3.
What are the key properties of methyl 5-[6-ethoxy-1-(4-methoxy-3-methoxycarbonyl-5-methylphenyl)-6-oxohex-1-enyl]-2-methoxy-3-methylbenzoate?
methyl 5-[6-ethoxy-1-(4-methoxy-3-methoxycarbonyl-5-methylphenyl)-6-oxohex-1-enyl]-2-methoxy-3-methylbenzoate has a molecular weight of 498.57 g/mol, XLogP of 5.06, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[6-ethoxy-1-(4-methoxy-3-methoxycarbonyl-5-methylphenyl)-6-oxohex-1-enyl]-2-methoxy-3-methylbenzoate is sourced from PubChem (CID 503121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).