[(2E,4Z,8E)-6-acetyloxy-2-methyl-9-(4-methyl-6-oxo-2,3-dihydropyran-2-yl)nona-2,4,8-trienyl] acetate

C20H26O6 — CID 15726669

IUPAC[(2E,4Z,8E)-6-acetyloxy-2-methyl-9-(4-methyl-6-oxo-2,3-dihydropyran-2-yl)nona-2,4,8-trienyl] acetate
SMILESCC(=O)OC/C(C)=C/C=C\C(C/C=C/C1CC(C)=CC(=O)O1)OC(C)=O
InChIInChI=1S/C20H26O6/c1-14(13-24-16(3)21)7-5-8-18(25-17(4)22)9-6-10-19-11-15(2)12-20(23)26-19/h5-8,10,12,18-19H,9,11,13H2,1-4H3/b8-5-,10-6+,14-7+
InChIKeyDUBNMQXAZSLYDQ-YMWQGZHTSA-N
MW362.42 g/mol
LogP3.19
Rot. Bonds8

About [(2E,4Z,8E)-6-acetyloxy-2-methyl-9-(4-methyl-6-oxo-2,3-dihydropyran-2-yl)nona-2,4,8-trienyl] acetate

[(2E,4Z,8E)-6-acetyloxy-2-methyl-9-(4-methyl-6-oxo-2,3-dihydropyran-2-yl)nona-2,4,8-trienyl] acetate (PubChem CID 15726669) has the molecular formula C20H26O6 and a molecular weight of 362.42 g/mol. Its IUPAC name is [(2E,4Z,8E)-6-acetyloxy-2-methyl-9-(4-methyl-6-oxo-2,3-dihydropyran-2-yl)nona-2,4,8-trienyl] acetate.

Molecular Properties

Compound Name[(2E,4Z,8E)-6-acetyloxy-2-methyl-9-(4-methyl-6-oxo-2,3-dihydropyran-2-yl)nona-2,4,8-trienyl] acetate
PubChem CID15726669
Molecular FormulaC20H26O6
Molecular Weight362.42 g/mol
Exact Mass362.17
IUPAC Name[(2E,4Z,8E)-6-acetyloxy-2-methyl-9-(4-methyl-6-oxo-2,3-dihydropyran-2-yl)nona-2,4,8-trienyl] acetate
SMILESCC(=O)OC/C(C)=C/C=C\C(C/C=C/C1CC(C)=CC(=O)O1)OC(C)=O
InChIInChI=1S/C20H26O6/c1-14(13-24-16(3)21)7-5-8-18(25-17(4)22)9-6-10-19-11-15(2)12-20(23)26-19/h5-8,10,12,18-19H,9,11,13H2,1-4H3/b8-5-,10-6+,14-7+
InChIKeyDUBNMQXAZSLYDQ-YMWQGZHTSA-N
XLogP3.19
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.42
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2E,4Z,8E)-6-acetyloxy-2-methyl-9-(4-methyl-6-oxo-2,3-dihydropyran-2-yl)nona-2,4,8-trienyl] acetate?
The IUPAC name of [(2E,4Z,8E)-6-acetyloxy-2-methyl-9-(4-methyl-6-oxo-2,3-dihydropyran-2-yl)nona-2,4,8-trienyl] acetate (CID 15726669) is [(2E,4Z,8E)-6-acetyloxy-2-methyl-9-(4-methyl-6-oxo-2,3-dihydropyran-2-yl)nona-2,4,8-trienyl] acetate.
What is the SMILES notation for [(2E,4Z,8E)-6-acetyloxy-2-methyl-9-(4-methyl-6-oxo-2,3-dihydropyran-2-yl)nona-2,4,8-trienyl] acetate?
The canonical SMILES for [(2E,4Z,8E)-6-acetyloxy-2-methyl-9-(4-methyl-6-oxo-2,3-dihydropyran-2-yl)nona-2,4,8-trienyl] acetate is CC(=O)OC/C(C)=C/C=C\C(C/C=C/C1CC(C)=CC(=O)O1)OC(C)=O.
What is the InChIKey of [(2E,4Z,8E)-6-acetyloxy-2-methyl-9-(4-methyl-6-oxo-2,3-dihydropyran-2-yl)nona-2,4,8-trienyl] acetate?
The InChIKey is DUBNMQXAZSLYDQ-YMWQGZHTSA-N. The full InChI is InChI=1S/C20H26O6/c1-14(13-24-16(3)21)7-5-8-18(25-17(4)22)9-6-10-19-11-15(2)12-20(23)26-19/h5-8,10,12,18-19H,9,11,13H2,1-4H3/b8-5-,10-6+,14-7+.
What are the key properties of [(2E,4Z,8E)-6-acetyloxy-2-methyl-9-(4-methyl-6-oxo-2,3-dihydropyran-2-yl)nona-2,4,8-trienyl] acetate?
[(2E,4Z,8E)-6-acetyloxy-2-methyl-9-(4-methyl-6-oxo-2,3-dihydropyran-2-yl)nona-2,4,8-trienyl] acetate has a molecular weight of 362.42 g/mol, XLogP of 3.19, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,4Z,8E)-6-acetyloxy-2-methyl-9-(4-methyl-6-oxo-2,3-dihydropyran-2-yl)nona-2,4,8-trienyl] acetate is sourced from PubChem (CID 15726669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).