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

C17H22O4 — CID 162870563

IUPAC[5-methyl-2-[(2S)-6-methylhept-5-en-2-yl]-3,6-dioxocyclohexa-1,4-dien-1-yl] acetate
SMILESCC(=O)OC1=C([C@@H](C)CCC=C(C)C)C(=O)C=C(C)C1=O
InChIInChI=1S/C17H22O4/c1-10(2)7-6-8-11(3)15-14(19)9-12(4)16(20)17(15)21-13(5)18/h7,9,11H,6,8H2,1-5H3/t11-/m0/s1
InChIKeyWZPQOPUJQODOBB-NSHDSACASA-N
MW290.36 g/mol
LogP3.28
Rot. Bonds5

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

[5-methyl-2-[(2S)-6-methylhept-5-en-2-yl]-3,6-dioxocyclohexa-1,4-dien-1-yl] acetate (PubChem CID 162870563) has the molecular formula C17H22O4 and a molecular weight of 290.36 g/mol. Its IUPAC name is [5-methyl-2-[(2S)-6-methylhept-5-en-2-yl]-3,6-dioxocyclohexa-1,4-dien-1-yl] acetate.

Molecular Properties

Compound Name[5-methyl-2-[(2S)-6-methylhept-5-en-2-yl]-3,6-dioxocyclohexa-1,4-dien-1-yl] acetate
PubChem CID162870563
Molecular FormulaC17H22O4
Molecular Weight290.36 g/mol
Exact Mass290.15
IUPAC Name[5-methyl-2-[(2S)-6-methylhept-5-en-2-yl]-3,6-dioxocyclohexa-1,4-dien-1-yl] acetate
SMILESCC(=O)OC1=C([C@@H](C)CCC=C(C)C)C(=O)C=C(C)C1=O
InChIInChI=1S/C17H22O4/c1-10(2)7-6-8-11(3)15-14(19)9-12(4)16(20)17(15)21-13(5)18/h7,9,11H,6,8H2,1-5H3/t11-/m0/s1
InChIKeyWZPQOPUJQODOBB-NSHDSACASA-N
XLogP3.28
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 53.28
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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Launch Full Analysis

Related Compounds

(3-Butyl-7-methyl-6,8-dioxoisochromen-7-yl) propanoate
CID 16759445
(5-Methyl-3,6-dioxo-2-propan-2-ylcyclohexa-1,4-dien-1-yl) acetate
CID 14287135
[4-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-(3-methylbut-2-enyl)-5-(2-methylpropanoyloxy)-3,6-dioxocyclohexa-1,4-dien-1-yl] 2-methylpropanoate
CID 5317014
[4-(3,7-Dimethylocta-2,6-dienyl)-2-(3-methylbut-2-enyl)-5-(2-methylpropanoyloxy)-3,6-dioxocyclohexa-1,4-dien-1-yl] 2-methylpropanoate
CID 78384868
Methyl 8-acetoxy-3-methyl-4-(3-methylbut-2-enyl)-7-oxo-1,4-dihydronaphthalene-4a-carboxylate
CID 72945345
Hydroxyperezone monoangelate
CID 6442404
[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
3-methoxy-5-methyl-2-[(2R)-6-methylhept-5-en-2-yl]cyclohexa-2,5-diene-1,4-dione
CID 102204926
[5-methyl-2-[(2R)-6-methylhept-5-en-2-yl]-3,6-dioxocyclohexa-1,4-dien-1-yl] 3-methylbutanoate
CID 162844602
[2-(3,7-Dimethylocta-2,6-dienyl)-5-hexyl-3,6-dioxocyclohexa-1,4-dien-1-yl] acetate
CID 162903611
[2-methyl-5-[(2S)-6-methylhept-5-en-2-yl]-3,6-dioxocyclohexa-1,4-dien-1-yl] acetate
CID 162904295
[4-Hydroxy-5-methyl-2-(6-methylhept-5-en-2-yl)-3,6-dioxocyclohexa-1,4-dien-1-yl] 3-methylbutanoate
CID 162981815

Frequently Asked Questions

What is the IUPAC name of [5-methyl-2-[(2S)-6-methylhept-5-en-2-yl]-3,6-dioxocyclohexa-1,4-dien-1-yl] acetate?
The IUPAC name of [5-methyl-2-[(2S)-6-methylhept-5-en-2-yl]-3,6-dioxocyclohexa-1,4-dien-1-yl] acetate (CID 162870563) is [5-methyl-2-[(2S)-6-methylhept-5-en-2-yl]-3,6-dioxocyclohexa-1,4-dien-1-yl] acetate.
What is the SMILES notation for [5-methyl-2-[(2S)-6-methylhept-5-en-2-yl]-3,6-dioxocyclohexa-1,4-dien-1-yl] acetate?
The canonical SMILES for [5-methyl-2-[(2S)-6-methylhept-5-en-2-yl]-3,6-dioxocyclohexa-1,4-dien-1-yl] acetate is CC(=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-[(2S)-6-methylhept-5-en-2-yl]-3,6-dioxocyclohexa-1,4-dien-1-yl] acetate?
The InChIKey is WZPQOPUJQODOBB-NSHDSACASA-N. The full InChI is InChI=1S/C17H22O4/c1-10(2)7-6-8-11(3)15-14(19)9-12(4)16(20)17(15)21-13(5)18/h7,9,11H,6,8H2,1-5H3/t11-/m0/s1.
What are the key properties of [5-methyl-2-[(2S)-6-methylhept-5-en-2-yl]-3,6-dioxocyclohexa-1,4-dien-1-yl] acetate?
[5-methyl-2-[(2S)-6-methylhept-5-en-2-yl]-3,6-dioxocyclohexa-1,4-dien-1-yl] acetate has a molecular weight of 290.36 g/mol, XLogP of 3.28, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methyl-2-[(2S)-6-methylhept-5-en-2-yl]-3,6-dioxocyclohexa-1,4-dien-1-yl] acetate is sourced from PubChem (CID 162870563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).