6-(6-acetyloxy-4-methylhex-4-enylidene)-2-(4-methylpent-3-enyl)hept-2-enedioic acid

C22H32O6 — CID 163017660

IUPAC6-(6-acetyloxy-4-methylhex-4-enylidene)-2-(4-methylpent-3-enyl)hept-2-enedioic acid
SMILESCC(=O)OCC=C(C)CCC=C(CCC=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)
InChIKeyVRZLEESCPKSTCO-UHFFFAOYSA-N
MW392.49 g/mol
LogP4.82
Rot. Bonds13

About 6-(6-acetyloxy-4-methylhex-4-enylidene)-2-(4-methylpent-3-enyl)hept-2-enedioic acid

6-(6-acetyloxy-4-methylhex-4-enylidene)-2-(4-methylpent-3-enyl)hept-2-enedioic acid (PubChem CID 163017660) has the molecular formula C22H32O6 and a molecular weight of 392.49 g/mol. Its IUPAC name is 6-(6-acetyloxy-4-methylhex-4-enylidene)-2-(4-methylpent-3-enyl)hept-2-enedioic acid.

Molecular Properties

Compound Name6-(6-acetyloxy-4-methylhex-4-enylidene)-2-(4-methylpent-3-enyl)hept-2-enedioic acid
PubChem CID163017660
Molecular FormulaC22H32O6
Molecular Weight392.49 g/mol
Exact Mass392.22
IUPAC Name6-(6-acetyloxy-4-methylhex-4-enylidene)-2-(4-methylpent-3-enyl)hept-2-enedioic acid
SMILESCC(=O)OCC=C(C)CCC=C(CCC=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)
InChIKeyVRZLEESCPKSTCO-UHFFFAOYSA-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'}

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Related Compounds

Cavipetin B
CID 11237396
Cavipetin A
CID 14527061
Cavipetin D
CID 14527064
Chabrolobenzoquinone F
CID 5326353
Boletinin I
CID 11154271
Boletinin F
CID 11429615
Boletinin E
CID 11475209
Boletinin G
CID 11750010
(E,6E)-2-(4-methylpent-3-enyl)-6-[3-(5-oxo-2H-furan-4-yl)propylidene]hept-2-enedioic acid
CID 24799148
(2E,6E)-8-{[(2E,6E)-8-acetoxy-2,6-dimethylocta-2,6-dienoyl]oxy}-2,6-dimethylocta-2,6-dienoic acid
CID 53355888
schizostatin E
CID 9862523
(E,E,E)-7-carboxy-3,11,15-trimethyl-2,6,10,14-hexadecatetraen-1-ol
CID 12084974

Frequently Asked Questions

What is the IUPAC name of 6-(6-acetyloxy-4-methylhex-4-enylidene)-2-(4-methylpent-3-enyl)hept-2-enedioic acid?
The IUPAC name of 6-(6-acetyloxy-4-methylhex-4-enylidene)-2-(4-methylpent-3-enyl)hept-2-enedioic acid (CID 163017660) is 6-(6-acetyloxy-4-methylhex-4-enylidene)-2-(4-methylpent-3-enyl)hept-2-enedioic acid.
What is the SMILES notation for 6-(6-acetyloxy-4-methylhex-4-enylidene)-2-(4-methylpent-3-enyl)hept-2-enedioic acid?
The canonical SMILES for 6-(6-acetyloxy-4-methylhex-4-enylidene)-2-(4-methylpent-3-enyl)hept-2-enedioic acid is CC(=O)OCC=C(C)CCC=C(CCC=C(CCC=C(C)C)C(=O)O)C(=O)O.
What is the InChIKey of 6-(6-acetyloxy-4-methylhex-4-enylidene)-2-(4-methylpent-3-enyl)hept-2-enedioic acid?
The InChIKey is VRZLEESCPKSTCO-UHFFFAOYSA-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).
What are the key properties of 6-(6-acetyloxy-4-methylhex-4-enylidene)-2-(4-methylpent-3-enyl)hept-2-enedioic acid?
6-(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 6-(6-acetyloxy-4-methylhex-4-enylidene)-2-(4-methylpent-3-enyl)hept-2-enedioic acid is sourced from PubChem (CID 163017660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).