[(3S)-2-(5-methoxy-4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-6-methylhepta-1,5-dien-3-yl] (E)-2-methylbut-2-enoate

C21H26O5 — CID 162961441

IUPAC[(3S)-2-(5-methoxy-4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-6-methylhepta-1,5-dien-3-yl] (E)-2-methylbut-2-enoate
SMILESC=C(C1=CC(=O)C(C)=C(OC)C1=O)[C@H](CC=C(C)C)OC(=O)/C(C)=C/C
InChIInChI=1S/C21H26O5/c1-8-13(4)21(24)26-18(10-9-12(2)3)14(5)16-11-17(22)15(6)20(25-7)19(16)23/h8-9,11,18H,5,10H2,1-4,6-7H3/b13-8+/t18-/m0/s1
InChIKeyYFAZZIGYKCIRKY-RORWEDLISA-N
MW358.43 g/mol
LogP3.78
Rot. Bonds7

About [(3S)-2-(5-methoxy-4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-6-methylhepta-1,5-dien-3-yl] (E)-2-methylbut-2-enoate

[(3S)-2-(5-methoxy-4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-6-methylhepta-1,5-dien-3-yl] (E)-2-methylbut-2-enoate (PubChem CID 162961441) has the molecular formula C21H26O5 and a molecular weight of 358.43 g/mol. Its IUPAC name is [(3S)-2-(5-methoxy-4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-6-methylhepta-1,5-dien-3-yl] (E)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(3S)-2-(5-methoxy-4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-6-methylhepta-1,5-dien-3-yl] (E)-2-methylbut-2-enoate
PubChem CID162961441
Molecular FormulaC21H26O5
Molecular Weight358.43 g/mol
Exact Mass358.18
IUPAC Name[(3S)-2-(5-methoxy-4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-6-methylhepta-1,5-dien-3-yl] (E)-2-methylbut-2-enoate
SMILESC=C(C1=CC(=O)C(C)=C(OC)C1=O)[C@H](CC=C(C)C)OC(=O)/C(C)=C/C
InChIInChI=1S/C21H26O5/c1-8-13(4)21(24)26-18(10-9-12(2)3)14(5)16-11-17(22)15(6)20(25-7)19(16)23/h8-9,11,18H,5,10H2,1-4,6-7H3/b13-8+/t18-/m0/s1
InChIKeyYFAZZIGYKCIRKY-RORWEDLISA-N
XLogP3.78
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.43
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3S)-2-(5-methoxy-4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-6-methylhepta-1,5-dien-3-yl] (E)-2-methylbut-2-enoate?
The IUPAC name of [(3S)-2-(5-methoxy-4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-6-methylhepta-1,5-dien-3-yl] (E)-2-methylbut-2-enoate (CID 162961441) is [(3S)-2-(5-methoxy-4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-6-methylhepta-1,5-dien-3-yl] (E)-2-methylbut-2-enoate.
What is the SMILES notation for [(3S)-2-(5-methoxy-4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-6-methylhepta-1,5-dien-3-yl] (E)-2-methylbut-2-enoate?
The canonical SMILES for [(3S)-2-(5-methoxy-4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-6-methylhepta-1,5-dien-3-yl] (E)-2-methylbut-2-enoate is C=C(C1=CC(=O)C(C)=C(OC)C1=O)[C@H](CC=C(C)C)OC(=O)/C(C)=C/C.
What is the InChIKey of [(3S)-2-(5-methoxy-4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-6-methylhepta-1,5-dien-3-yl] (E)-2-methylbut-2-enoate?
The InChIKey is YFAZZIGYKCIRKY-RORWEDLISA-N. The full InChI is InChI=1S/C21H26O5/c1-8-13(4)21(24)26-18(10-9-12(2)3)14(5)16-11-17(22)15(6)20(25-7)19(16)23/h8-9,11,18H,5,10H2,1-4,6-7H3/b13-8+/t18-/m0/s1.
What are the key properties of [(3S)-2-(5-methoxy-4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-6-methylhepta-1,5-dien-3-yl] (E)-2-methylbut-2-enoate?
[(3S)-2-(5-methoxy-4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-6-methylhepta-1,5-dien-3-yl] (E)-2-methylbut-2-enoate has a molecular weight of 358.43 g/mol, XLogP of 3.78, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-2-(5-methoxy-4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-6-methylhepta-1,5-dien-3-yl] (E)-2-methylbut-2-enoate is sourced from PubChem (CID 162961441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).