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

C20H28O4 — CID 162844602

IUPAC[5-methyl-2-[(2R)-6-methylhept-5-en-2-yl]-3,6-dioxocyclohexa-1,4-dien-1-yl] 3-methylbutanoate
SMILESCC(C)=CCC[C@@H](C)C1=C(OC(=O)CC(C)C)C(=O)C(C)=CC1=O
InChIInChI=1S/C20H28O4/c1-12(2)8-7-9-14(5)18-16(21)11-15(6)19(23)20(18)24-17(22)10-13(3)4/h8,11,13-14H,7,9-10H2,1-6H3/t14-/m1/s1
InChIKeySOAYZLBUJIMSNM-CQSZACIVSA-N
MW332.44 g/mol
LogP4.31
Rot. Bonds7

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

[5-methyl-2-[(2R)-6-methylhept-5-en-2-yl]-3,6-dioxocyclohexa-1,4-dien-1-yl] 3-methylbutanoate (PubChem CID 162844602) has the molecular formula C20H28O4 and a molecular weight of 332.44 g/mol. Its IUPAC name is [5-methyl-2-[(2R)-6-methylhept-5-en-2-yl]-3,6-dioxocyclohexa-1,4-dien-1-yl] 3-methylbutanoate.

Molecular Properties

Compound Name[5-methyl-2-[(2R)-6-methylhept-5-en-2-yl]-3,6-dioxocyclohexa-1,4-dien-1-yl] 3-methylbutanoate
PubChem CID162844602
Molecular FormulaC20H28O4
Molecular Weight332.44 g/mol
Exact Mass332.20
IUPAC Name[5-methyl-2-[(2R)-6-methylhept-5-en-2-yl]-3,6-dioxocyclohexa-1,4-dien-1-yl] 3-methylbutanoate
SMILESCC(C)=CCC[C@@H](C)C1=C(OC(=O)CC(C)C)C(=O)C(C)=CC1=O
InChIInChI=1S/C20H28O4/c1-12(2)8-7-9-14(5)18-16(21)11-15(6)19(23)20(18)24-17(22)10-13(3)4/h8,11,13-14H,7,9-10H2,1-6H3/t14-/m1/s1
InChIKeySOAYZLBUJIMSNM-CQSZACIVSA-N
XLogP4.31
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 54.31
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'}

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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] 3-methylbutanoate?
The IUPAC name of [5-methyl-2-[(2R)-6-methylhept-5-en-2-yl]-3,6-dioxocyclohexa-1,4-dien-1-yl] 3-methylbutanoate (CID 162844602) is [5-methyl-2-[(2R)-6-methylhept-5-en-2-yl]-3,6-dioxocyclohexa-1,4-dien-1-yl] 3-methylbutanoate.
What is the SMILES notation for [5-methyl-2-[(2R)-6-methylhept-5-en-2-yl]-3,6-dioxocyclohexa-1,4-dien-1-yl] 3-methylbutanoate?
The canonical SMILES for [5-methyl-2-[(2R)-6-methylhept-5-en-2-yl]-3,6-dioxocyclohexa-1,4-dien-1-yl] 3-methylbutanoate is CC(C)=CCC[C@@H](C)C1=C(OC(=O)CC(C)C)C(=O)C(C)=CC1=O.
What is the InChIKey of [5-methyl-2-[(2R)-6-methylhept-5-en-2-yl]-3,6-dioxocyclohexa-1,4-dien-1-yl] 3-methylbutanoate?
The InChIKey is SOAYZLBUJIMSNM-CQSZACIVSA-N. The full InChI is InChI=1S/C20H28O4/c1-12(2)8-7-9-14(5)18-16(21)11-15(6)19(23)20(18)24-17(22)10-13(3)4/h8,11,13-14H,7,9-10H2,1-6H3/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] 3-methylbutanoate?
[5-methyl-2-[(2R)-6-methylhept-5-en-2-yl]-3,6-dioxocyclohexa-1,4-dien-1-yl] 3-methylbutanoate has a molecular weight of 332.44 g/mol, XLogP of 4.31, 7 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] 3-methylbutanoate is sourced from PubChem (CID 162844602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).