[10-[4-acetyloxy-5-(2-methylprop-1-enyl)-2-oxooxolan-3-ylidene]-3,7-dimethyldeca-2,6-dienyl] 2-methylprop-2-enoate

C26H36O6 — CID 162885781

IUPAC[10-[4-acetyloxy-5-(2-methylprop-1-enyl)-2-oxooxolan-3-ylidene]-3,7-dimethyldeca-2,6-dienyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC=C(C)CCC=C(C)CCC=C1C(=O)OC(C=C(C)C)C1OC(C)=O
InChIInChI=1S/C26H36O6/c1-17(2)16-23-24(31-21(7)27)22(26(29)32-23)13-9-12-19(5)10-8-11-20(6)14-15-30-25(28)18(3)4/h10,13-14,16,23-24H,3,8-9,11-12,15H2,1-2,4-7H3
InChIKeyVSUAUQMIDRMCCY-UHFFFAOYSA-N
MW444.57 g/mol
LogP5.31
Rot. Bonds11

About [10-[4-acetyloxy-5-(2-methylprop-1-enyl)-2-oxooxolan-3-ylidene]-3,7-dimethyldeca-2,6-dienyl] 2-methylprop-2-enoate

[10-[4-acetyloxy-5-(2-methylprop-1-enyl)-2-oxooxolan-3-ylidene]-3,7-dimethyldeca-2,6-dienyl] 2-methylprop-2-enoate (PubChem CID 162885781) has the molecular formula C26H36O6 and a molecular weight of 444.57 g/mol. Its IUPAC name is [10-[4-acetyloxy-5-(2-methylprop-1-enyl)-2-oxooxolan-3-ylidene]-3,7-dimethyldeca-2,6-dienyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[10-[4-acetyloxy-5-(2-methylprop-1-enyl)-2-oxooxolan-3-ylidene]-3,7-dimethyldeca-2,6-dienyl] 2-methylprop-2-enoate
PubChem CID162885781
Molecular FormulaC26H36O6
Molecular Weight444.57 g/mol
Exact Mass444.25
IUPAC Name[10-[4-acetyloxy-5-(2-methylprop-1-enyl)-2-oxooxolan-3-ylidene]-3,7-dimethyldeca-2,6-dienyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC=C(C)CCC=C(C)CCC=C1C(=O)OC(C=C(C)C)C1OC(C)=O
InChIInChI=1S/C26H36O6/c1-17(2)16-23-24(31-21(7)27)22(26(29)32-23)13-9-12-19(5)10-8-11-20(6)14-15-30-25(28)18(3)4/h10,13-14,16,23-24H,3,8-9,11-12,15H2,1-2,4-7H3
InChIKeyVSUAUQMIDRMCCY-UHFFFAOYSA-N
XLogP5.31
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.57
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [10-[4-acetyloxy-5-(2-methylprop-1-enyl)-2-oxooxolan-3-ylidene]-3,7-dimethyldeca-2,6-dienyl] 2-methylprop-2-enoate with MolForge

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Related Compounds

Marliolide
CID 12311312
Yezoquinolide
CID 51003543
(3E,4S,5S)-4-hydroxy-5-methyl-3-tetradecylideneoxolan-2-one
CID 11301366
(3Z,4S,5S)-4-hydroxy-5-methyl-3-tetradecylideneoxolan-2-one
CID 11681139
(3E,4R,5S)-4-hydroxy-5-methyl-3-tetradecylideneoxolan-2-one
CID 12311310
(3E,4S,5S)-3-hexadecylidene-4-hydroxy-5-methyloxolan-2-one
CID 11089057
(3E,5S)-3-[(E)-4-methyl-7-(5-oxo-2H-furan-3-yl)hept-4-enylidene]-5-(2-methylprop-1-enyl)tetrahydrofuran-2-one
CID 44179724
(3E,4S,5R)-4-hydroxy-5-methyl-3-[(E)-tetradec-11-enylidene]oxolan-2-one
CID 145963206
(3E,4S,5S)-4-hydroxy-5-methyl-3-tridecylideneoxolan-2-one
CID 142746546
Acetoxyanthecotulide
CID 11522381
(3E,5S)-5-(2-methylprop-1-enyl)-3-(4-oxopentylidene)tetrahydrofuran-2-one
CID 44179793
(3E,4S,5R)-3-[(7Z,10Z)-hexadeca-7,10-dienylidene]-4-hydroxy-5-methyloxolan-2-one
CID 145963399

Frequently Asked Questions

What is the IUPAC name of [10-[4-acetyloxy-5-(2-methylprop-1-enyl)-2-oxooxolan-3-ylidene]-3,7-dimethyldeca-2,6-dienyl] 2-methylprop-2-enoate?
The IUPAC name of [10-[4-acetyloxy-5-(2-methylprop-1-enyl)-2-oxooxolan-3-ylidene]-3,7-dimethyldeca-2,6-dienyl] 2-methylprop-2-enoate (CID 162885781) is [10-[4-acetyloxy-5-(2-methylprop-1-enyl)-2-oxooxolan-3-ylidene]-3,7-dimethyldeca-2,6-dienyl] 2-methylprop-2-enoate.
What is the SMILES notation for [10-[4-acetyloxy-5-(2-methylprop-1-enyl)-2-oxooxolan-3-ylidene]-3,7-dimethyldeca-2,6-dienyl] 2-methylprop-2-enoate?
The canonical SMILES for [10-[4-acetyloxy-5-(2-methylprop-1-enyl)-2-oxooxolan-3-ylidene]-3,7-dimethyldeca-2,6-dienyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCC=C(C)CCC=C(C)CCC=C1C(=O)OC(C=C(C)C)C1OC(C)=O.
What is the InChIKey of [10-[4-acetyloxy-5-(2-methylprop-1-enyl)-2-oxooxolan-3-ylidene]-3,7-dimethyldeca-2,6-dienyl] 2-methylprop-2-enoate?
The InChIKey is VSUAUQMIDRMCCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36O6/c1-17(2)16-23-24(31-21(7)27)22(26(29)32-23)13-9-12-19(5)10-8-11-20(6)14-15-30-25(28)18(3)4/h10,13-14,16,23-24H,3,8-9,11-12,15H2,1-2,4-7H3.
What are the key properties of [10-[4-acetyloxy-5-(2-methylprop-1-enyl)-2-oxooxolan-3-ylidene]-3,7-dimethyldeca-2,6-dienyl] 2-methylprop-2-enoate?
[10-[4-acetyloxy-5-(2-methylprop-1-enyl)-2-oxooxolan-3-ylidene]-3,7-dimethyldeca-2,6-dienyl] 2-methylprop-2-enoate has a molecular weight of 444.57 g/mol, XLogP of 5.31, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [10-[4-acetyloxy-5-(2-methylprop-1-enyl)-2-oxooxolan-3-ylidene]-3,7-dimethyldeca-2,6-dienyl] 2-methylprop-2-enoate is sourced from PubChem (CID 162885781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).