(2Z,6E)-2-[(Z)-5-acetyloxy-4-methylpent-3-enyl]-6-methyl-9-(5-oxo-2H-furan-3-yl)nona-2,6-dienoic acid

C22H30O6 — CID 163184440

IUPAC(2Z,6E)-2-[(Z)-5-acetyloxy-4-methylpent-3-enyl]-6-methyl-9-(5-oxo-2H-furan-3-yl)nona-2,6-dienoic acid
SMILESCC(=O)OC/C(C)=C\CC/C(=C/CC/C(C)=C/CCC1=CC(=O)OC1)C(=O)O
InChIInChI=1S/C22H30O6/c1-16(7-4-10-19-13-21(24)28-15-19)8-5-11-20(22(25)26)12-6-9-17(2)14-27-18(3)23/h7,9,11,13H,4-6,8,10,12,14-15H2,1-3H3,(H,25,26)/b16-7+,17-9-,20-11-
InChIKeyRTVZIYCFNOJLDA-ABUXYODESA-N
MW390.48 g/mol
LogP4.28
Rot. Bonds12

About (2Z,6E)-2-[(Z)-5-acetyloxy-4-methylpent-3-enyl]-6-methyl-9-(5-oxo-2H-furan-3-yl)nona-2,6-dienoic acid

(2Z,6E)-2-[(Z)-5-acetyloxy-4-methylpent-3-enyl]-6-methyl-9-(5-oxo-2H-furan-3-yl)nona-2,6-dienoic acid (PubChem CID 163184440) has the molecular formula C22H30O6 and a molecular weight of 390.48 g/mol. Its IUPAC name is (2Z,6E)-2-[(Z)-5-acetyloxy-4-methylpent-3-enyl]-6-methyl-9-(5-oxo-2H-furan-3-yl)nona-2,6-dienoic acid.

Molecular Properties

Compound Name(2Z,6E)-2-[(Z)-5-acetyloxy-4-methylpent-3-enyl]-6-methyl-9-(5-oxo-2H-furan-3-yl)nona-2,6-dienoic acid
PubChem CID163184440
Molecular FormulaC22H30O6
Molecular Weight390.48 g/mol
Exact Mass390.20
IUPAC Name(2Z,6E)-2-[(Z)-5-acetyloxy-4-methylpent-3-enyl]-6-methyl-9-(5-oxo-2H-furan-3-yl)nona-2,6-dienoic acid
SMILESCC(=O)OC/C(C)=C\CC/C(=C/CC/C(C)=C/CCC1=CC(=O)OC1)C(=O)O
InChIInChI=1S/C22H30O6/c1-16(7-4-10-19-13-21(24)28-15-19)8-5-11-20(22(25)26)12-6-9-17(2)14-27-18(3)23/h7,9,11,13H,4-6,8,10,12,14-15H2,1-3H3,(H,25,26)/b16-7+,17-9-,20-11-
InChIKeyRTVZIYCFNOJLDA-ABUXYODESA-N
XLogP4.28
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 (2Z,6E)-2-[(Z)-5-acetyloxy-4-methylpent-3-enyl]-6-methyl-9-(5-oxo-2H-furan-3-yl)nona-2,6-dienoic acid?
The IUPAC name of (2Z,6E)-2-[(Z)-5-acetyloxy-4-methylpent-3-enyl]-6-methyl-9-(5-oxo-2H-furan-3-yl)nona-2,6-dienoic acid (CID 163184440) is (2Z,6E)-2-[(Z)-5-acetyloxy-4-methylpent-3-enyl]-6-methyl-9-(5-oxo-2H-furan-3-yl)nona-2,6-dienoic acid.
What is the SMILES notation for (2Z,6E)-2-[(Z)-5-acetyloxy-4-methylpent-3-enyl]-6-methyl-9-(5-oxo-2H-furan-3-yl)nona-2,6-dienoic acid?
The canonical SMILES for (2Z,6E)-2-[(Z)-5-acetyloxy-4-methylpent-3-enyl]-6-methyl-9-(5-oxo-2H-furan-3-yl)nona-2,6-dienoic acid is CC(=O)OC/C(C)=C\CC/C(=C/CC/C(C)=C/CCC1=CC(=O)OC1)C(=O)O.
What is the InChIKey of (2Z,6E)-2-[(Z)-5-acetyloxy-4-methylpent-3-enyl]-6-methyl-9-(5-oxo-2H-furan-3-yl)nona-2,6-dienoic acid?
The InChIKey is RTVZIYCFNOJLDA-ABUXYODESA-N. The full InChI is InChI=1S/C22H30O6/c1-16(7-4-10-19-13-21(24)28-15-19)8-5-11-20(22(25)26)12-6-9-17(2)14-27-18(3)23/h7,9,11,13H,4-6,8,10,12,14-15H2,1-3H3,(H,25,26)/b16-7+,17-9-,20-11-.
What are the key properties of (2Z,6E)-2-[(Z)-5-acetyloxy-4-methylpent-3-enyl]-6-methyl-9-(5-oxo-2H-furan-3-yl)nona-2,6-dienoic acid?
(2Z,6E)-2-[(Z)-5-acetyloxy-4-methylpent-3-enyl]-6-methyl-9-(5-oxo-2H-furan-3-yl)nona-2,6-dienoic acid has a molecular weight of 390.48 g/mol, XLogP of 4.28, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,6E)-2-[(Z)-5-acetyloxy-4-methylpent-3-enyl]-6-methyl-9-(5-oxo-2H-furan-3-yl)nona-2,6-dienoic acid is sourced from PubChem (CID 163184440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).