methyl (2Z,6Z)-10,10-diethoxy-3-ethyl-7-methyldeca-2,6-dienoate

C18H32O4 — CID 134830571

IUPACmethyl (2Z,6Z)-10,10-diethoxy-3-ethyl-7-methyldeca-2,6-dienoate
SMILESCCOC(CC/C(C)=C\CC/C(=C\C(=O)OC)CC)OCC
InChIInChI=1S/C18H32O4/c1-6-16(14-17(19)20-5)11-9-10-15(4)12-13-18(21-7-2)22-8-3/h10,14,18H,6-9,11-13H2,1-5H3/b15-10-,16-14-
InChIKeyOBRBTXKECKQWEJ-TXCYEIKGSA-N
MW312.45 g/mol
LogP4.40
Rot. Bonds12

About methyl (2Z,6Z)-10,10-diethoxy-3-ethyl-7-methyldeca-2,6-dienoate

methyl (2Z,6Z)-10,10-diethoxy-3-ethyl-7-methyldeca-2,6-dienoate (PubChem CID 134830571) has the molecular formula C18H32O4 and a molecular weight of 312.45 g/mol. Its IUPAC name is methyl (2Z,6Z)-10,10-diethoxy-3-ethyl-7-methyldeca-2,6-dienoate.

Molecular Properties

Compound Namemethyl (2Z,6Z)-10,10-diethoxy-3-ethyl-7-methyldeca-2,6-dienoate
PubChem CID134830571
Molecular FormulaC18H32O4
Molecular Weight312.45 g/mol
Exact Mass312.23
IUPAC Namemethyl (2Z,6Z)-10,10-diethoxy-3-ethyl-7-methyldeca-2,6-dienoate
SMILESCCOC(CC/C(C)=C\CC/C(=C\C(=O)OC)CC)OCC
InChIInChI=1S/C18H32O4/c1-6-16(14-17(19)20-5)11-9-10-15(4)12-13-18(21-7-2)22-8-3/h10,14,18H,6-9,11-13H2,1-5H3/b15-10-,16-14-
InChIKeyOBRBTXKECKQWEJ-TXCYEIKGSA-N
XLogP4.40
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.45
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(3E,7E,11E)-4,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]-2H-furan-5-one
CID 10090584
(2R)-2-methoxy-3-[(2R,6R)-6-methoxy-5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,6-dihydro-2H-pyran-2-yl]-2H-furan-5-one
CID 164611225
(2S)-2-methoxy-3-[(2R,6R)-6-methoxy-5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,6-dihydro-2H-pyran-2-yl]-2H-furan-5-one
CID 164611940
3-[(3E,6E,10E)-4,7,11,15-tetramethylhexadeca-3,6,10,14-tetraenyl]-2H-furan-5-one
CID 164612648
(1S,4Z,8E)-4,8,12-trimethyl-2,14-dioxabicyclo[9.3.0]tetradeca-4,8,11-trien-13-one
CID 163026020
3-(4,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl)-2H-furan-5-one
CID 163069688
[(2E,6E,10E)-3-(acetyloxymethyl)-7,11,15-trimethylhexadeca-2,6,10,14-tetraenyl] acetate
CID 14756344
ethyl (Z)-3-[(Z)-3-(oxan-2-yloxy)prop-1-enyl]hept-2-enoate
CID 5469969
octyl (E)-5,5-dimethoxy-3-methylpent-2-enoate
CID 11129897
methyl (2Z,6Z)-9-(1,3-dioxolan-2-yl)-3,7-dimethylnona-2,6-dienoate
CID 52920533
Geranyl hexanolate
CID 132278903
ethyl (E)-5-(1,3-dioxan-2-yl)-3-methylpent-2-enoate
CID 132536224

Frequently Asked Questions

What is the IUPAC name of methyl (2Z,6Z)-10,10-diethoxy-3-ethyl-7-methyldeca-2,6-dienoate?
The IUPAC name of methyl (2Z,6Z)-10,10-diethoxy-3-ethyl-7-methyldeca-2,6-dienoate (CID 134830571) is methyl (2Z,6Z)-10,10-diethoxy-3-ethyl-7-methyldeca-2,6-dienoate.
What is the SMILES notation for methyl (2Z,6Z)-10,10-diethoxy-3-ethyl-7-methyldeca-2,6-dienoate?
The canonical SMILES for methyl (2Z,6Z)-10,10-diethoxy-3-ethyl-7-methyldeca-2,6-dienoate is CCOC(CC/C(C)=C\CC/C(=C\C(=O)OC)CC)OCC.
What is the InChIKey of methyl (2Z,6Z)-10,10-diethoxy-3-ethyl-7-methyldeca-2,6-dienoate?
The InChIKey is OBRBTXKECKQWEJ-TXCYEIKGSA-N. The full InChI is InChI=1S/C18H32O4/c1-6-16(14-17(19)20-5)11-9-10-15(4)12-13-18(21-7-2)22-8-3/h10,14,18H,6-9,11-13H2,1-5H3/b15-10-,16-14-.
What are the key properties of methyl (2Z,6Z)-10,10-diethoxy-3-ethyl-7-methyldeca-2,6-dienoate?
methyl (2Z,6Z)-10,10-diethoxy-3-ethyl-7-methyldeca-2,6-dienoate has a molecular weight of 312.45 g/mol, XLogP of 4.40, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z,6Z)-10,10-diethoxy-3-ethyl-7-methyldeca-2,6-dienoate is sourced from PubChem (CID 134830571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).