(E,6E)-6-[(Z)-6-acetyloxy-4-methylhex-4-enylidene]-2-(4-methylpent-3-enyl)hept-2-enedioic acid

C22H32O6 — CID 163184469

IUPAC(E,6E)-6-[(Z)-6-acetyloxy-4-methylhex-4-enylidene]-2-(4-methylpent-3-enyl)hept-2-enedioic acid
SMILESCC(=O)OC/C=C(/C)CC/C=C(\CC/C=C(\CCC=C(C)C)C(=O)O)C(=O)O
InChIInChI=1S/C22H32O6/c1-16(2)8-5-10-19(21(24)25)12-7-13-20(22(26)27)11-6-9-17(3)14-15-28-18(4)23/h8,11-12,14H,5-7,9-10,13,15H2,1-4H3,(H,24,25)(H,26,27)/b17-14-,19-12+,20-11+
InChIKeyVRZLEESCPKSTCO-MBFHDDCVSA-N
MW392.49 g/mol
LogP4.82
Rot. Bonds13

About (E,6E)-6-[(Z)-6-acetyloxy-4-methylhex-4-enylidene]-2-(4-methylpent-3-enyl)hept-2-enedioic acid

(E,6E)-6-[(Z)-6-acetyloxy-4-methylhex-4-enylidene]-2-(4-methylpent-3-enyl)hept-2-enedioic acid (PubChem CID 163184469) has the molecular formula C22H32O6 and a molecular weight of 392.49 g/mol. Its IUPAC name is (E,6E)-6-[(Z)-6-acetyloxy-4-methylhex-4-enylidene]-2-(4-methylpent-3-enyl)hept-2-enedioic acid.

Molecular Properties

Compound Name(E,6E)-6-[(Z)-6-acetyloxy-4-methylhex-4-enylidene]-2-(4-methylpent-3-enyl)hept-2-enedioic acid
PubChem CID163184469
Molecular FormulaC22H32O6
Molecular Weight392.49 g/mol
Exact Mass392.22
IUPAC Name(E,6E)-6-[(Z)-6-acetyloxy-4-methylhex-4-enylidene]-2-(4-methylpent-3-enyl)hept-2-enedioic acid
SMILESCC(=O)OC/C=C(/C)CC/C=C(\CC/C=C(\CCC=C(C)C)C(=O)O)C(=O)O
InChIInChI=1S/C22H32O6/c1-16(2)8-5-10-19(21(24)25)12-7-13-20(22(26)27)11-6-9-17(3)14-15-28-18(4)23/h8,11-12,14H,5-7,9-10,13,15H2,1-4H3,(H,24,25)(H,26,27)/b17-14-,19-12+,20-11+
InChIKeyVRZLEESCPKSTCO-MBFHDDCVSA-N
XLogP4.82
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.49
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E,6E)-6-[(Z)-6-acetyloxy-4-methylhex-4-enylidene]-2-(4-methylpent-3-enyl)hept-2-enedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E,6E)-6-[(Z)-6-acetyloxy-4-methylhex-4-enylidene]-2-(4-methylpent-3-enyl)hept-2-enedioic acid?
The IUPAC name of (E,6E)-6-[(Z)-6-acetyloxy-4-methylhex-4-enylidene]-2-(4-methylpent-3-enyl)hept-2-enedioic acid (CID 163184469) is (E,6E)-6-[(Z)-6-acetyloxy-4-methylhex-4-enylidene]-2-(4-methylpent-3-enyl)hept-2-enedioic acid.
What is the SMILES notation for (E,6E)-6-[(Z)-6-acetyloxy-4-methylhex-4-enylidene]-2-(4-methylpent-3-enyl)hept-2-enedioic acid?
The canonical SMILES for (E,6E)-6-[(Z)-6-acetyloxy-4-methylhex-4-enylidene]-2-(4-methylpent-3-enyl)hept-2-enedioic acid is CC(=O)OC/C=C(/C)CC/C=C(\CC/C=C(\CCC=C(C)C)C(=O)O)C(=O)O.
What is the InChIKey of (E,6E)-6-[(Z)-6-acetyloxy-4-methylhex-4-enylidene]-2-(4-methylpent-3-enyl)hept-2-enedioic acid?
The InChIKey is VRZLEESCPKSTCO-MBFHDDCVSA-N. The full InChI is InChI=1S/C22H32O6/c1-16(2)8-5-10-19(21(24)25)12-7-13-20(22(26)27)11-6-9-17(3)14-15-28-18(4)23/h8,11-12,14H,5-7,9-10,13,15H2,1-4H3,(H,24,25)(H,26,27)/b17-14-,19-12+,20-11+.
What are the key properties of (E,6E)-6-[(Z)-6-acetyloxy-4-methylhex-4-enylidene]-2-(4-methylpent-3-enyl)hept-2-enedioic acid?
(E,6E)-6-[(Z)-6-acetyloxy-4-methylhex-4-enylidene]-2-(4-methylpent-3-enyl)hept-2-enedioic acid has a molecular weight of 392.49 g/mol, XLogP of 4.82, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,6E)-6-[(Z)-6-acetyloxy-4-methylhex-4-enylidene]-2-(4-methylpent-3-enyl)hept-2-enedioic acid is sourced from PubChem (CID 163184469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).