[(2E,10E)-3,11,15-trimethyl-7-methylidene-6,13-dioxohexadeca-2,10,14-trienyl] acetate

C22H32O4 — CID 101006064

IUPAC[(2E,10E)-3,11,15-trimethyl-7-methylidene-6,13-dioxohexadeca-2,10,14-trienyl] acetate
SMILESC=C(CC/C=C(\C)CC(=O)C=C(C)C)C(=O)CC/C(C)=C/COC(C)=O
InChIInChI=1S/C22H32O4/c1-16(2)14-21(24)15-18(4)8-7-9-19(5)22(25)11-10-17(3)12-13-26-20(6)23/h8,12,14H,5,7,9-11,13,15H2,1-4,6H3/b17-12+,18-8+
InChIKeyNAWDPRCDXGNUNV-YDBXTPAVSA-N
MW360.49 g/mol
LogP5.05
Rot. Bonds12

About [(2E,10E)-3,11,15-trimethyl-7-methylidene-6,13-dioxohexadeca-2,10,14-trienyl] acetate

[(2E,10E)-3,11,15-trimethyl-7-methylidene-6,13-dioxohexadeca-2,10,14-trienyl] acetate (PubChem CID 101006064) has the molecular formula C22H32O4 and a molecular weight of 360.49 g/mol. Its IUPAC name is [(2E,10E)-3,11,15-trimethyl-7-methylidene-6,13-dioxohexadeca-2,10,14-trienyl] acetate.

Molecular Properties

Compound Name[(2E,10E)-3,11,15-trimethyl-7-methylidene-6,13-dioxohexadeca-2,10,14-trienyl] acetate
PubChem CID101006064
Molecular FormulaC22H32O4
Molecular Weight360.49 g/mol
Exact Mass360.23
IUPAC Name[(2E,10E)-3,11,15-trimethyl-7-methylidene-6,13-dioxohexadeca-2,10,14-trienyl] acetate
SMILESC=C(CC/C=C(\C)CC(=O)C=C(C)C)C(=O)CC/C(C)=C/COC(C)=O
InChIInChI=1S/C22H32O4/c1-16(2)14-21(24)15-18(4)8-7-9-19(5)22(25)11-10-17(3)12-13-26-20(6)23/h8,12,14H,5,7,9-11,13,15H2,1-4,6H3/b17-12+,18-8+
InChIKeyNAWDPRCDXGNUNV-YDBXTPAVSA-N
XLogP5.05
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.49
LogP ≤ 55.05
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of [(2E,10E)-3,11,15-trimethyl-7-methylidene-6,13-dioxohexadeca-2,10,14-trienyl] acetate?
The IUPAC name of [(2E,10E)-3,11,15-trimethyl-7-methylidene-6,13-dioxohexadeca-2,10,14-trienyl] acetate (CID 101006064) is [(2E,10E)-3,11,15-trimethyl-7-methylidene-6,13-dioxohexadeca-2,10,14-trienyl] acetate.
What is the SMILES notation for [(2E,10E)-3,11,15-trimethyl-7-methylidene-6,13-dioxohexadeca-2,10,14-trienyl] acetate?
The canonical SMILES for [(2E,10E)-3,11,15-trimethyl-7-methylidene-6,13-dioxohexadeca-2,10,14-trienyl] acetate is C=C(CC/C=C(\C)CC(=O)C=C(C)C)C(=O)CC/C(C)=C/COC(C)=O.
What is the InChIKey of [(2E,10E)-3,11,15-trimethyl-7-methylidene-6,13-dioxohexadeca-2,10,14-trienyl] acetate?
The InChIKey is NAWDPRCDXGNUNV-YDBXTPAVSA-N. The full InChI is InChI=1S/C22H32O4/c1-16(2)14-21(24)15-18(4)8-7-9-19(5)22(25)11-10-17(3)12-13-26-20(6)23/h8,12,14H,5,7,9-11,13,15H2,1-4,6H3/b17-12+,18-8+.
What are the key properties of [(2E,10E)-3,11,15-trimethyl-7-methylidene-6,13-dioxohexadeca-2,10,14-trienyl] acetate?
[(2E,10E)-3,11,15-trimethyl-7-methylidene-6,13-dioxohexadeca-2,10,14-trienyl] acetate has a molecular weight of 360.49 g/mol, XLogP of 5.05, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,10E)-3,11,15-trimethyl-7-methylidene-6,13-dioxohexadeca-2,10,14-trienyl] acetate is sourced from PubChem (CID 101006064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).