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

C20H26O5 — CID 78410217

IUPAC[4-hydroxy-2-methyl-5-(6-methylhept-5-en-2-yl)-3,6-dioxocyclohexa-1,4-dien-1-yl] 2-methylbut-2-enoate
SMILESCC=C(C)C(=O)OC1=C(C)C(=O)C(O)=C(C(C)CCC=C(C)C)C1=O
InChIInChI=1S/C20H26O5/c1-7-12(4)20(24)25-19-14(6)16(21)17(22)15(18(19)23)13(5)10-8-9-11(2)3/h7,9,13,22H,8,10H2,1-6H3
InChIKeyFQYUJVNWZSUXNR-UHFFFAOYSA-N
MW346.42 g/mol
LogP4.12
Rot. Bonds6

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

[4-hydroxy-2-methyl-5-(6-methylhept-5-en-2-yl)-3,6-dioxocyclohexa-1,4-dien-1-yl] 2-methylbut-2-enoate (PubChem CID 78410217) has the molecular formula C20H26O5 and a molecular weight of 346.42 g/mol. Its IUPAC name is [4-hydroxy-2-methyl-5-(6-methylhept-5-en-2-yl)-3,6-dioxocyclohexa-1,4-dien-1-yl] 2-methylbut-2-enoate.

Molecular Properties

Compound Name[4-hydroxy-2-methyl-5-(6-methylhept-5-en-2-yl)-3,6-dioxocyclohexa-1,4-dien-1-yl] 2-methylbut-2-enoate
PubChem CID78410217
Molecular FormulaC20H26O5
Molecular Weight346.42 g/mol
Exact Mass346.18
IUPAC Name[4-hydroxy-2-methyl-5-(6-methylhept-5-en-2-yl)-3,6-dioxocyclohexa-1,4-dien-1-yl] 2-methylbut-2-enoate
SMILESCC=C(C)C(=O)OC1=C(C)C(=O)C(O)=C(C(C)CCC=C(C)C)C1=O
InChIInChI=1S/C20H26O5/c1-7-12(4)20(24)25-19-14(6)16(21)17(22)15(18(19)23)13(5)10-8-9-11(2)3/h7,9,13,22H,8,10H2,1-6H3
InChIKeyFQYUJVNWZSUXNR-UHFFFAOYSA-N
XLogP4.12
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.42
LogP ≤ 54.12
H-Bond Donors ≤ 51
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 [4-hydroxy-2-methyl-5-(6-methylhept-5-en-2-yl)-3,6-dioxocyclohexa-1,4-dien-1-yl] 2-methylbut-2-enoate?
The IUPAC name of [4-hydroxy-2-methyl-5-(6-methylhept-5-en-2-yl)-3,6-dioxocyclohexa-1,4-dien-1-yl] 2-methylbut-2-enoate (CID 78410217) is [4-hydroxy-2-methyl-5-(6-methylhept-5-en-2-yl)-3,6-dioxocyclohexa-1,4-dien-1-yl] 2-methylbut-2-enoate.
What is the SMILES notation for [4-hydroxy-2-methyl-5-(6-methylhept-5-en-2-yl)-3,6-dioxocyclohexa-1,4-dien-1-yl] 2-methylbut-2-enoate?
The canonical SMILES for [4-hydroxy-2-methyl-5-(6-methylhept-5-en-2-yl)-3,6-dioxocyclohexa-1,4-dien-1-yl] 2-methylbut-2-enoate is CC=C(C)C(=O)OC1=C(C)C(=O)C(O)=C(C(C)CCC=C(C)C)C1=O.
What is the InChIKey of [4-hydroxy-2-methyl-5-(6-methylhept-5-en-2-yl)-3,6-dioxocyclohexa-1,4-dien-1-yl] 2-methylbut-2-enoate?
The InChIKey is FQYUJVNWZSUXNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O5/c1-7-12(4)20(24)25-19-14(6)16(21)17(22)15(18(19)23)13(5)10-8-9-11(2)3/h7,9,13,22H,8,10H2,1-6H3.
What are the key properties of [4-hydroxy-2-methyl-5-(6-methylhept-5-en-2-yl)-3,6-dioxocyclohexa-1,4-dien-1-yl] 2-methylbut-2-enoate?
[4-hydroxy-2-methyl-5-(6-methylhept-5-en-2-yl)-3,6-dioxocyclohexa-1,4-dien-1-yl] 2-methylbut-2-enoate has a molecular weight of 346.42 g/mol, XLogP of 4.12, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-hydroxy-2-methyl-5-(6-methylhept-5-en-2-yl)-3,6-dioxocyclohexa-1,4-dien-1-yl] 2-methylbut-2-enoate is sourced from PubChem (CID 78410217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).