methyl (2E,6E)-10-(3,3-dimethyloxiran-2-yl)-7-ethyl-3-methyldeca-2,6-dienoate;propan-2-yl (2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate

C37H64O6 — CID 91068703

IUPACmethyl (2E,6E)-10-(3,3-dimethyloxiran-2-yl)-7-ethyl-3-methyldeca-2,6-dienoate;propan-2-yl (2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate
SMILESCC/C(=C\CC/C(C)=C/C(=O)OC)CCCC1OC1(C)C.COC(C)(C)CCCC(C)C/C=C/C(C)=C/C(=O)OC(C)C
InChIInChI=1S/C19H34O3.C18H30O3/c1-15(2)22-18(20)14-17(4)11-8-10-16(3)12-9-13-19(5,6)21-7;1-6-15(11-8-12-16-18(3,4)21-16)10-7-9-14(2)13-17(19)20-5/h8,11,14-16H,9-10,12-13H2,1-7H3;10,13,16H,6-9,11-12H2,1-5H3/b11-8+,17-14+;14-13+,15-10+
InChIKeyNZLSHXKIYLRFNO-GWJDOWNDSA-N
MW604.91 g/mol
LogP9.63
Rot. Bonds19

About methyl (2E,6E)-10-(3,3-dimethyloxiran-2-yl)-7-ethyl-3-methyldeca-2,6-dienoate;propan-2-yl (2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate

methyl (2E,6E)-10-(3,3-dimethyloxiran-2-yl)-7-ethyl-3-methyldeca-2,6-dienoate;propan-2-yl (2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate (PubChem CID 91068703) has the molecular formula C37H64O6 and a molecular weight of 604.91 g/mol. Its IUPAC name is methyl (2E,6E)-10-(3,3-dimethyloxiran-2-yl)-7-ethyl-3-methyldeca-2,6-dienoate;propan-2-yl (2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate.

Molecular Properties

Compound Namemethyl (2E,6E)-10-(3,3-dimethyloxiran-2-yl)-7-ethyl-3-methyldeca-2,6-dienoate;propan-2-yl (2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate
PubChem CID91068703
Molecular FormulaC37H64O6
Molecular Weight604.91 g/mol
Exact Mass604.47
IUPAC Namemethyl (2E,6E)-10-(3,3-dimethyloxiran-2-yl)-7-ethyl-3-methyldeca-2,6-dienoate;propan-2-yl (2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate
SMILESCC/C(=C\CC/C(C)=C/C(=O)OC)CCCC1OC1(C)C.COC(C)(C)CCCC(C)C/C=C/C(C)=C/C(=O)OC(C)C
InChIInChI=1S/C19H34O3.C18H30O3/c1-15(2)22-18(20)14-17(4)11-8-10-16(3)12-9-13-19(5,6)21-7;1-6-15(11-8-12-16-18(3,4)21-16)10-7-9-14(2)13-17(19)20-5/h8,11,14-16H,9-10,12-13H2,1-7H3;10,13,16H,6-9,11-12H2,1-5H3/b11-8+,17-14+;14-13+,15-10+
InChIKeyNZLSHXKIYLRFNO-GWJDOWNDSA-N
XLogP9.63
TPSA74.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.91
LogP ≤ 59.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze methyl (2E,6E)-10-(3,3-dimethyloxiran-2-yl)-7-ethyl-3-methyldeca-2,6-dienoate;propan-2-yl (2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

propan-2-yl (2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate
CID 5366546
propan-2-yl (7S)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate
CID 6710719
propan-2-yl (2E,4E,7R)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate
CID 16722132
1-methyl-4-propan-2-ylbenzene;propan-2-yl 11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate
CID 160907499
methyl (2E,4E)-3,7,11,11-tetramethyldodeca-2,4-dienoate
CID 21437723
(2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate
CID 22235072
propan-2-yl (4E)-3,7,11-trimethyldodeca-2,4,10-trienoate
CID 86733732
(2-hydroxy-4-methylpentyl) (2E,4E,7S)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate
CID 129230306
ethyl N-[2-(4-phenoxyphenoxy)ethyl]carbamate;propan-2-yl (2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate
CID 137379951
methyl (4Z)-3,7,11-trimethyldodeca-2,4,10-trienoate
CID 86733723
methyl 7,11-diethyl-3-methyltrideca-2,6,10-trienoate
CID 71369949
benzyl (2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate
CID 88845415

Frequently Asked Questions

What is the IUPAC name of methyl (2E,6E)-10-(3,3-dimethyloxiran-2-yl)-7-ethyl-3-methyldeca-2,6-dienoate;propan-2-yl (2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate?
The IUPAC name of methyl (2E,6E)-10-(3,3-dimethyloxiran-2-yl)-7-ethyl-3-methyldeca-2,6-dienoate;propan-2-yl (2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate (CID 91068703) is methyl (2E,6E)-10-(3,3-dimethyloxiran-2-yl)-7-ethyl-3-methyldeca-2,6-dienoate;propan-2-yl (2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate.
What is the SMILES notation for methyl (2E,6E)-10-(3,3-dimethyloxiran-2-yl)-7-ethyl-3-methyldeca-2,6-dienoate;propan-2-yl (2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate?
The canonical SMILES for methyl (2E,6E)-10-(3,3-dimethyloxiran-2-yl)-7-ethyl-3-methyldeca-2,6-dienoate;propan-2-yl (2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate is CC/C(=C\CC/C(C)=C/C(=O)OC)CCCC1OC1(C)C.COC(C)(C)CCCC(C)C/C=C/C(C)=C/C(=O)OC(C)C.
What is the InChIKey of methyl (2E,6E)-10-(3,3-dimethyloxiran-2-yl)-7-ethyl-3-methyldeca-2,6-dienoate;propan-2-yl (2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate?
The InChIKey is NZLSHXKIYLRFNO-GWJDOWNDSA-N. The full InChI is InChI=1S/C19H34O3.C18H30O3/c1-15(2)22-18(20)14-17(4)11-8-10-16(3)12-9-13-19(5,6)21-7;1-6-15(11-8-12-16-18(3,4)21-16)10-7-9-14(2)13-17(19)20-5/h8,11,14-16H,9-10,12-13H2,1-7H3;10,13,16H,6-9,11-12H2,1-5H3/b11-8+,17-14+;14-13+,15-10+.
What are the key properties of methyl (2E,6E)-10-(3,3-dimethyloxiran-2-yl)-7-ethyl-3-methyldeca-2,6-dienoate;propan-2-yl (2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate?
methyl (2E,6E)-10-(3,3-dimethyloxiran-2-yl)-7-ethyl-3-methyldeca-2,6-dienoate;propan-2-yl (2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate has a molecular weight of 604.91 g/mol, XLogP of 9.63, 19 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,6E)-10-(3,3-dimethyloxiran-2-yl)-7-ethyl-3-methyldeca-2,6-dienoate;propan-2-yl (2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate is sourced from PubChem (CID 91068703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).