2-[(4Z)-4-[(2E,6E,8E)-2,10-dimethyl-1-oxidododeca-2,6,8-trienylidene]-3,5-dioxooxolan-2-yl]acetate

C20H24O6-2 — CID 162680193

IUPAC2-[(4Z)-4-[(2E,6E,8E)-2,10-dimethyl-1-oxidododeca-2,6,8-trienylidene]-3,5-dioxooxolan-2-yl]acetate
SMILESCCC(C)/C=C/C=C/CC/C=C(C)/C([O-])=C1/C(=O)OC(CC(=O)[O-])C1=O
InChIInChI=1S/C20H26O6/c1-4-13(2)10-8-6-5-7-9-11-14(3)18(23)17-19(24)15(12-16(21)22)26-20(17)25/h5-6,8,10-11,13,15,23H,4,7,9,12H2,1-3H3,(H,21,22)/p-2/b6-5+,10-8+,14-11+,18-17-
InChIKeyKWCALBMJAYKCIQ-CQWVTYCBSA-L
MW360.41 g/mol
LogP1.12
Rot. Bonds9

About 2-[(4Z)-4-[(2E,6E,8E)-2,10-dimethyl-1-oxidododeca-2,6,8-trienylidene]-3,5-dioxooxolan-2-yl]acetate

2-[(4Z)-4-[(2E,6E,8E)-2,10-dimethyl-1-oxidododeca-2,6,8-trienylidene]-3,5-dioxooxolan-2-yl]acetate (PubChem CID 162680193) has the molecular formula C20H24O6-2 and a molecular weight of 360.41 g/mol. Its IUPAC name is 2-[(4Z)-4-[(2E,6E,8E)-2,10-dimethyl-1-oxidododeca-2,6,8-trienylidene]-3,5-dioxooxolan-2-yl]acetate.

Molecular Properties

Compound Name2-[(4Z)-4-[(2E,6E,8E)-2,10-dimethyl-1-oxidododeca-2,6,8-trienylidene]-3,5-dioxooxolan-2-yl]acetate
PubChem CID162680193
Molecular FormulaC20H24O6-2
Molecular Weight360.41 g/mol
Exact Mass360.16
IUPAC Name2-[(4Z)-4-[(2E,6E,8E)-2,10-dimethyl-1-oxidododeca-2,6,8-trienylidene]-3,5-dioxooxolan-2-yl]acetate
SMILESCCC(C)/C=C/C=C/CC/C=C(C)/C([O-])=C1/C(=O)OC(CC(=O)[O-])C1=O
InChIInChI=1S/C20H26O6/c1-4-13(2)10-8-6-5-7-9-11-14(3)18(23)17-19(24)15(12-16(21)22)26-20(17)25/h5-6,8,10-11,13,15,23H,4,7,9,12H2,1-3H3,(H,21,22)/p-2/b6-5+,10-8+,14-11+,18-17-
InChIKeyKWCALBMJAYKCIQ-CQWVTYCBSA-L
XLogP1.12
TPSA106.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4Z)-4-[(2E,6E,8E)-2,10-dimethyl-1-oxidododeca-2,6,8-trienylidene]-3,5-dioxooxolan-2-yl]acetate?
The IUPAC name of 2-[(4Z)-4-[(2E,6E,8E)-2,10-dimethyl-1-oxidododeca-2,6,8-trienylidene]-3,5-dioxooxolan-2-yl]acetate (CID 162680193) is 2-[(4Z)-4-[(2E,6E,8E)-2,10-dimethyl-1-oxidododeca-2,6,8-trienylidene]-3,5-dioxooxolan-2-yl]acetate.
What is the SMILES notation for 2-[(4Z)-4-[(2E,6E,8E)-2,10-dimethyl-1-oxidododeca-2,6,8-trienylidene]-3,5-dioxooxolan-2-yl]acetate?
The canonical SMILES for 2-[(4Z)-4-[(2E,6E,8E)-2,10-dimethyl-1-oxidododeca-2,6,8-trienylidene]-3,5-dioxooxolan-2-yl]acetate is CCC(C)/C=C/C=C/CC/C=C(C)/C([O-])=C1/C(=O)OC(CC(=O)[O-])C1=O.
What is the InChIKey of 2-[(4Z)-4-[(2E,6E,8E)-2,10-dimethyl-1-oxidododeca-2,6,8-trienylidene]-3,5-dioxooxolan-2-yl]acetate?
The InChIKey is KWCALBMJAYKCIQ-CQWVTYCBSA-L. The full InChI is InChI=1S/C20H26O6/c1-4-13(2)10-8-6-5-7-9-11-14(3)18(23)17-19(24)15(12-16(21)22)26-20(17)25/h5-6,8,10-11,13,15,23H,4,7,9,12H2,1-3H3,(H,21,22)/p-2/b6-5+,10-8+,14-11+,18-17-.
What are the key properties of 2-[(4Z)-4-[(2E,6E,8E)-2,10-dimethyl-1-oxidododeca-2,6,8-trienylidene]-3,5-dioxooxolan-2-yl]acetate?
2-[(4Z)-4-[(2E,6E,8E)-2,10-dimethyl-1-oxidododeca-2,6,8-trienylidene]-3,5-dioxooxolan-2-yl]acetate has a molecular weight of 360.41 g/mol, XLogP of 1.12, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4Z)-4-[(2E,6E,8E)-2,10-dimethyl-1-oxidododeca-2,6,8-trienylidene]-3,5-dioxooxolan-2-yl]acetate is sourced from PubChem (CID 162680193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).