ethyl (8E,10E)-4-hydroxy-12-(2-methoxyethoxymethoxy)-7,7-dimethyl-2-methylidenedodeca-8,10-dienoate

C21H36O6 — CID 11811093

IUPACethyl (8E,10E)-4-hydroxy-12-(2-methoxyethoxymethoxy)-7,7-dimethyl-2-methylidenedodeca-8,10-dienoate
SMILESC=C(CC(O)CCC(C)(C)/C=C/C=C/COCOCCOC)C(=O)OCC
InChIInChI=1S/C21H36O6/c1-6-27-20(23)18(2)16-19(22)10-12-21(3,4)11-8-7-9-13-25-17-26-15-14-24-5/h7-9,11,19,22H,2,6,10,12-17H2,1,3-5H3/b9-7+,11-8+
InChIKeyUXFURKAMRNFSOL-BIZFVBGRSA-N
MW384.51 g/mol
LogP3.41
Rot. Bonds16

About ethyl (8E,10E)-4-hydroxy-12-(2-methoxyethoxymethoxy)-7,7-dimethyl-2-methylidenedodeca-8,10-dienoate

ethyl (8E,10E)-4-hydroxy-12-(2-methoxyethoxymethoxy)-7,7-dimethyl-2-methylidenedodeca-8,10-dienoate (PubChem CID 11811093) has the molecular formula C21H36O6 and a molecular weight of 384.51 g/mol. Its IUPAC name is ethyl (8E,10E)-4-hydroxy-12-(2-methoxyethoxymethoxy)-7,7-dimethyl-2-methylidenedodeca-8,10-dienoate.

Molecular Properties

Compound Nameethyl (8E,10E)-4-hydroxy-12-(2-methoxyethoxymethoxy)-7,7-dimethyl-2-methylidenedodeca-8,10-dienoate
PubChem CID11811093
Molecular FormulaC21H36O6
Molecular Weight384.51 g/mol
Exact Mass384.25
IUPAC Nameethyl (8E,10E)-4-hydroxy-12-(2-methoxyethoxymethoxy)-7,7-dimethyl-2-methylidenedodeca-8,10-dienoate
SMILESC=C(CC(O)CCC(C)(C)/C=C/C=C/COCOCCOC)C(=O)OCC
InChIInChI=1S/C21H36O6/c1-6-27-20(23)18(2)16-19(22)10-12-21(3,4)11-8-7-9-13-25-17-26-15-14-24-5/h7-9,11,19,22H,2,6,10,12-17H2,1,3-5H3/b9-7+,11-8+
InChIKeyUXFURKAMRNFSOL-BIZFVBGRSA-N
XLogP3.41
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.51
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze ethyl (8E,10E)-4-hydroxy-12-(2-methoxyethoxymethoxy)-7,7-dimethyl-2-methylidenedodeca-8,10-dienoate with MolForge

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Related Compounds

5-[(3E,5E)-7-(2-methoxyethoxymethoxy)-2,2-dimethylhepta-3,5-dienyl]-3-methylideneoxolan-2-one
CID 10903433
5-[(4E,6E)-8-(2-methoxyethoxymethoxy)-3,3-dimethylocta-4,6-dienyl]-3-methylideneoxolan-2-one
CID 11110538
methyl (8E,10E)-4-hydroxy-12-(2-methoxyethoxymethoxy)-7,7-dimethyl-2-methylidenedodeca-8,10-dienoate
CID 134872670
methyl (7E)-4-hydroxy-6,6-dimethyl-2-methylidenedeca-7,9-dienoate
CID 134892575
ethyl 4-hydroxy-4-[(5R)-5-[(1R,2E)-1-(2-methoxyethoxymethoxy)penta-2,4-dienyl]-2,6,6-trimethylcyclohexen-1-yl]-2-methylidenebutanoate
CID 10873795
ethyl (7E)-4-hydroxy-6,6-dimethyl-2-methylidenedeca-7,9-dienoate
CID 10988770
(2S)-4-[2-hydroxy-7-(methoxymethoxy)-8-[2-[2-(methoxymethoxy)hexoxy]ethoxy]octyl]-2-methyl-2H-furan-5-one
CID 57558500
[(2S,3S,4E,6R)-2-(1-hydroxy-2-methylpropan-2-yl)-2-methoxy-4-(2-methoxy-2-oxoethylidene)-6-prop-2-enyloxan-3-yl] octanoate
CID 58932889
[(2S,3S,4Z,6R)-2-(1-hydroxy-2-methylpropan-2-yl)-2-methoxy-4-(2-methoxy-2-oxoethylidene)-6-prop-2-enyloxan-3-yl] octanoate
CID 59566117
[6,6-Di(hexanoyloxy)cyclohexa-2,4-dien-1-yl] 10,10-dimethylundecanoate
CID 140275640
(4S,5R)-5-dodecyl-4-[1-hydroxy-1-[(3Z,5E)-5-methoxyocta-3,5-dienoxy]ethyl]-4-methyl-3-methylideneoxolan-2-one
CID 143515231
3-(2-Carboxyethyl)-1,5-dimethyl-5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyloxy]cyclohex-3-ene-1-carboxylic acid
CID 146972002

Frequently Asked Questions

What is the IUPAC name of ethyl (8E,10E)-4-hydroxy-12-(2-methoxyethoxymethoxy)-7,7-dimethyl-2-methylidenedodeca-8,10-dienoate?
The IUPAC name of ethyl (8E,10E)-4-hydroxy-12-(2-methoxyethoxymethoxy)-7,7-dimethyl-2-methylidenedodeca-8,10-dienoate (CID 11811093) is ethyl (8E,10E)-4-hydroxy-12-(2-methoxyethoxymethoxy)-7,7-dimethyl-2-methylidenedodeca-8,10-dienoate.
What is the SMILES notation for ethyl (8E,10E)-4-hydroxy-12-(2-methoxyethoxymethoxy)-7,7-dimethyl-2-methylidenedodeca-8,10-dienoate?
The canonical SMILES for ethyl (8E,10E)-4-hydroxy-12-(2-methoxyethoxymethoxy)-7,7-dimethyl-2-methylidenedodeca-8,10-dienoate is C=C(CC(O)CCC(C)(C)/C=C/C=C/COCOCCOC)C(=O)OCC.
What is the InChIKey of ethyl (8E,10E)-4-hydroxy-12-(2-methoxyethoxymethoxy)-7,7-dimethyl-2-methylidenedodeca-8,10-dienoate?
The InChIKey is UXFURKAMRNFSOL-BIZFVBGRSA-N. The full InChI is InChI=1S/C21H36O6/c1-6-27-20(23)18(2)16-19(22)10-12-21(3,4)11-8-7-9-13-25-17-26-15-14-24-5/h7-9,11,19,22H,2,6,10,12-17H2,1,3-5H3/b9-7+,11-8+.
What are the key properties of ethyl (8E,10E)-4-hydroxy-12-(2-methoxyethoxymethoxy)-7,7-dimethyl-2-methylidenedodeca-8,10-dienoate?
ethyl (8E,10E)-4-hydroxy-12-(2-methoxyethoxymethoxy)-7,7-dimethyl-2-methylidenedodeca-8,10-dienoate has a molecular weight of 384.51 g/mol, XLogP of 3.41, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (8E,10E)-4-hydroxy-12-(2-methoxyethoxymethoxy)-7,7-dimethyl-2-methylidenedodeca-8,10-dienoate is sourced from PubChem (CID 11811093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).