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

C17H22O4 — CID 162904295

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

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

[2-methyl-5-[(2S)-6-methylhept-5-en-2-yl]-3,6-dioxocyclohexa-1,4-dien-1-yl] acetate (PubChem CID 162904295) has the molecular formula C17H22O4 and a molecular weight of 290.36 g/mol. Its IUPAC name is [2-methyl-5-[(2S)-6-methylhept-5-en-2-yl]-3,6-dioxocyclohexa-1,4-dien-1-yl] acetate.

Molecular Properties

Compound Name[2-methyl-5-[(2S)-6-methylhept-5-en-2-yl]-3,6-dioxocyclohexa-1,4-dien-1-yl] acetate
PubChem CID162904295
Molecular FormulaC17H22O4
Molecular Weight290.36 g/mol
Exact Mass290.15
IUPAC Name[2-methyl-5-[(2S)-6-methylhept-5-en-2-yl]-3,6-dioxocyclohexa-1,4-dien-1-yl] acetate
SMILESCC(=O)OC1=C(C)C(=O)C=C([C@@H](C)CCC=C(C)C)C1=O
InChIInChI=1S/C17H22O4/c1-10(2)7-6-8-11(3)14-9-15(19)12(4)17(16(14)20)21-13(5)18/h7,9,11H,6,8H2,1-5H3/t11-/m0/s1
InChIKeyLEFQLCXKCLPZNO-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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Frequently Asked Questions

What is the IUPAC name of [2-methyl-5-[(2S)-6-methylhept-5-en-2-yl]-3,6-dioxocyclohexa-1,4-dien-1-yl] acetate?
The IUPAC name of [2-methyl-5-[(2S)-6-methylhept-5-en-2-yl]-3,6-dioxocyclohexa-1,4-dien-1-yl] acetate (CID 162904295) is [2-methyl-5-[(2S)-6-methylhept-5-en-2-yl]-3,6-dioxocyclohexa-1,4-dien-1-yl] acetate.
What is the SMILES notation for [2-methyl-5-[(2S)-6-methylhept-5-en-2-yl]-3,6-dioxocyclohexa-1,4-dien-1-yl] acetate?
The canonical SMILES for [2-methyl-5-[(2S)-6-methylhept-5-en-2-yl]-3,6-dioxocyclohexa-1,4-dien-1-yl] acetate is CC(=O)OC1=C(C)C(=O)C=C([C@@H](C)CCC=C(C)C)C1=O.
What is the InChIKey of [2-methyl-5-[(2S)-6-methylhept-5-en-2-yl]-3,6-dioxocyclohexa-1,4-dien-1-yl] acetate?
The InChIKey is LEFQLCXKCLPZNO-NSHDSACASA-N. The full InChI is InChI=1S/C17H22O4/c1-10(2)7-6-8-11(3)14-9-15(19)12(4)17(16(14)20)21-13(5)18/h7,9,11H,6,8H2,1-5H3/t11-/m0/s1.
What are the key properties of [2-methyl-5-[(2S)-6-methylhept-5-en-2-yl]-3,6-dioxocyclohexa-1,4-dien-1-yl] acetate?
[2-methyl-5-[(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 [2-methyl-5-[(2S)-6-methylhept-5-en-2-yl]-3,6-dioxocyclohexa-1,4-dien-1-yl] acetate is sourced from PubChem (CID 162904295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).