[5-methyl-2-[(2R)-6-methylhept-5-en-2-yl]-3,6-dioxocyclohexa-1,4-dien-1-yl] (Z)-2-methylbut-2-enoate

C20H26O4 — CID 162915870

IUPAC[5-methyl-2-[(2R)-6-methylhept-5-en-2-yl]-3,6-dioxocyclohexa-1,4-dien-1-yl] (Z)-2-methylbut-2-enoate
SMILESC/C=C(/C)C(=O)OC1=C([C@H](C)CCC=C(C)C)C(=O)C=C(C)C1=O
InChIInChI=1S/C20H26O4/c1-7-13(4)20(23)24-19-17(14(5)10-8-9-12(2)3)16(21)11-15(6)18(19)22/h7,9,11,14H,8,10H2,1-6H3/b13-7-/t14-/m1/s1
InChIKeyOBTWBJMRELUMJB-SVSAJMPUSA-N
MW330.42 g/mol
LogP4.23
Rot. Bonds6

About [5-methyl-2-[(2R)-6-methylhept-5-en-2-yl]-3,6-dioxocyclohexa-1,4-dien-1-yl] (Z)-2-methylbut-2-enoate

[5-methyl-2-[(2R)-6-methylhept-5-en-2-yl]-3,6-dioxocyclohexa-1,4-dien-1-yl] (Z)-2-methylbut-2-enoate (PubChem CID 162915870) has the molecular formula C20H26O4 and a molecular weight of 330.42 g/mol. Its IUPAC name is [5-methyl-2-[(2R)-6-methylhept-5-en-2-yl]-3,6-dioxocyclohexa-1,4-dien-1-yl] (Z)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[5-methyl-2-[(2R)-6-methylhept-5-en-2-yl]-3,6-dioxocyclohexa-1,4-dien-1-yl] (Z)-2-methylbut-2-enoate
PubChem CID162915870
Molecular FormulaC20H26O4
Molecular Weight330.42 g/mol
Exact Mass330.18
IUPAC Name[5-methyl-2-[(2R)-6-methylhept-5-en-2-yl]-3,6-dioxocyclohexa-1,4-dien-1-yl] (Z)-2-methylbut-2-enoate
SMILESC/C=C(/C)C(=O)OC1=C([C@H](C)CCC=C(C)C)C(=O)C=C(C)C1=O
InChIInChI=1S/C20H26O4/c1-7-13(4)20(23)24-19-17(14(5)10-8-9-12(2)3)16(21)11-15(6)18(19)22/h7,9,11,14H,8,10H2,1-6H3/b13-7-/t14-/m1/s1
InChIKeyOBTWBJMRELUMJB-SVSAJMPUSA-N
XLogP4.23
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.42
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 [5-methyl-2-[(2R)-6-methylhept-5-en-2-yl]-3,6-dioxocyclohexa-1,4-dien-1-yl] (Z)-2-methylbut-2-enoate?
The IUPAC name of [5-methyl-2-[(2R)-6-methylhept-5-en-2-yl]-3,6-dioxocyclohexa-1,4-dien-1-yl] (Z)-2-methylbut-2-enoate (CID 162915870) is [5-methyl-2-[(2R)-6-methylhept-5-en-2-yl]-3,6-dioxocyclohexa-1,4-dien-1-yl] (Z)-2-methylbut-2-enoate.
What is the SMILES notation for [5-methyl-2-[(2R)-6-methylhept-5-en-2-yl]-3,6-dioxocyclohexa-1,4-dien-1-yl] (Z)-2-methylbut-2-enoate?
The canonical SMILES for [5-methyl-2-[(2R)-6-methylhept-5-en-2-yl]-3,6-dioxocyclohexa-1,4-dien-1-yl] (Z)-2-methylbut-2-enoate is C/C=C(/C)C(=O)OC1=C([C@H](C)CCC=C(C)C)C(=O)C=C(C)C1=O.
What is the InChIKey of [5-methyl-2-[(2R)-6-methylhept-5-en-2-yl]-3,6-dioxocyclohexa-1,4-dien-1-yl] (Z)-2-methylbut-2-enoate?
The InChIKey is OBTWBJMRELUMJB-SVSAJMPUSA-N. The full InChI is InChI=1S/C20H26O4/c1-7-13(4)20(23)24-19-17(14(5)10-8-9-12(2)3)16(21)11-15(6)18(19)22/h7,9,11,14H,8,10H2,1-6H3/b13-7-/t14-/m1/s1.
What are the key properties of [5-methyl-2-[(2R)-6-methylhept-5-en-2-yl]-3,6-dioxocyclohexa-1,4-dien-1-yl] (Z)-2-methylbut-2-enoate?
[5-methyl-2-[(2R)-6-methylhept-5-en-2-yl]-3,6-dioxocyclohexa-1,4-dien-1-yl] (Z)-2-methylbut-2-enoate has a molecular weight of 330.42 g/mol, XLogP of 4.23, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methyl-2-[(2R)-6-methylhept-5-en-2-yl]-3,6-dioxocyclohexa-1,4-dien-1-yl] (Z)-2-methylbut-2-enoate is sourced from PubChem (CID 162915870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).