methyl (2E,3E,5E,7E,9E)-12-cyano-2-ethylidene-4,10-dimethyl-11-oxododeca-3,5,7,9-tetraenoate

C18H21NO3 — CID 11483406

IUPACmethyl (2E,3E,5E,7E,9E)-12-cyano-2-ethylidene-4,10-dimethyl-11-oxododeca-3,5,7,9-tetraenoate
SMILESC/C=C(\C=C(C)\C=C\C=C\C=C(/C)C(=O)CC#N)C(=O)OC
InChIInChI=1S/C18H21NO3/c1-5-16(18(21)22-4)13-14(2)9-7-6-8-10-15(3)17(20)11-12-19/h5-10,13H,11H2,1-4H3/b8-6+,9-7+,14-13+,15-10+,16-5+
InChIKeyCLDBUIPXDVDTOL-ZMUMFWGVSA-N
MW299.37 g/mol
LogP3.59
Rot. Bonds7

About methyl (2E,3E,5E,7E,9E)-12-cyano-2-ethylidene-4,10-dimethyl-11-oxododeca-3,5,7,9-tetraenoate

methyl (2E,3E,5E,7E,9E)-12-cyano-2-ethylidene-4,10-dimethyl-11-oxododeca-3,5,7,9-tetraenoate (PubChem CID 11483406) has the molecular formula C18H21NO3 and a molecular weight of 299.37 g/mol. Its IUPAC name is methyl (2E,3E,5E,7E,9E)-12-cyano-2-ethylidene-4,10-dimethyl-11-oxododeca-3,5,7,9-tetraenoate.

Molecular Properties

Compound Namemethyl (2E,3E,5E,7E,9E)-12-cyano-2-ethylidene-4,10-dimethyl-11-oxododeca-3,5,7,9-tetraenoate
PubChem CID11483406
Molecular FormulaC18H21NO3
Molecular Weight299.37 g/mol
Exact Mass299.15
IUPAC Namemethyl (2E,3E,5E,7E,9E)-12-cyano-2-ethylidene-4,10-dimethyl-11-oxododeca-3,5,7,9-tetraenoate
SMILESC/C=C(\C=C(C)\C=C\C=C\C=C(/C)C(=O)CC#N)C(=O)OC
InChIInChI=1S/C18H21NO3/c1-5-16(18(21)22-4)13-14(2)9-7-6-8-10-15(3)17(20)11-12-19/h5-10,13H,11H2,1-4H3/b8-6+,9-7+,14-13+,15-10+,16-5+
InChIKeyCLDBUIPXDVDTOL-ZMUMFWGVSA-N
XLogP3.59
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze methyl (2E,3E,5E,7E,9E)-12-cyano-2-ethylidene-4,10-dimethyl-11-oxododeca-3,5,7,9-tetraenoate with MolForge

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Related Compounds

dimethyl (2E,4E,6E,8E,10E)-10-ethylidene-2,8-dimethylundeca-2,4,6,8-tetraenedioate
CID 135008119
methyl (2Z,3E,5E,7E,9Z)-2-ethylidene-11-[(5E)-5-(2-methoxy-2-oxoethylidene)-2-oxopyrrolidin-3-yl]-4,10-dimethyl-11-oxoundeca-3,5,7,9-tetraenoate
CID 10173181
methyl (2E,3E,5E,7E,9E)-2-ethylidene-11-[(1R,4R,5R)-4-hydroxy-4-(2-hydroxyethyl)-2-oxo-6-oxa-3-azabicyclo[3.1.0]hexan-1-yl]-4,10-dimethyl-11-oxoundeca-3,5,7,9-tetraenoate
CID 162976146
methyl (2E,3E,5E,7E,9E,12E,14S)-16-[tert-butyl(diphenyl)silyl]oxy-12-cyano-2-ethylidene-4,10-dimethyl-11-oxo-14-triethylsilyloxyhexadeca-3,5,7,9,12-pentaenoate
CID 11468271
tert-butyl (2E,3E,5E,7E)-2-ethylidene-4-methyl-9-oxonona-3,5,7-trienoate
CID 11436957
(3E,5E,7E,9E,11E,13Z,15E,17E)-3,7,12,16-tetramethylnonadeca-3,5,7,9,11,13,15,17-octaen-2-one
CID 10496105
methyl (2E,3E,5E,7Z,9Z)-2-ethylidene-11-[(1R,4R,5S)-4-hydroxy-4-(2-hydroxyethyl)-2-oxo-6-oxa-3-azabicyclo[3.1.0]hexan-1-yl]-4,6,10-trimethyl-11-oxoundeca-3,5,7,9-tetraenoate
CID 177444322
methyl (2E,3E,5E,7Z,9Z)-2-ethylidene-11-[(1R,4S,5R)-4-hydroxy-4-(2-hydroxyethyl)-2-oxo-6-oxa-3-azabicyclo[3.1.0]hexan-1-yl]-4,6,10-trimethyl-11-oxoundeca-3,5,7,9-tetraenoate
CID 163027923
methyl (2E,3E,5E,7Z,9E)-2-ethylidene-11-[(1R,4S,5R)-4-hydroxy-4-(2-hydroxyethyl)-2-oxo-6-oxa-3-azabicyclo[3.1.0]hexan-1-yl]-4,6,10-trimethyl-11-oxoundeca-3,5,7,9-tetraenoate
CID 139586298
methyl (2E,4E)-2-[(Z)-prop-1-enyl]hexa-2,4-dienoate
CID 143172272
ethane;(4E)-3-oxo-4-[(Z)-prop-1-enyl]hepta-4,6-dienenitrile
CID 168948785
methyl 2-oxopropanoate;hydrate
CID 172759960

Frequently Asked Questions

What is the IUPAC name of methyl (2E,3E,5E,7E,9E)-12-cyano-2-ethylidene-4,10-dimethyl-11-oxododeca-3,5,7,9-tetraenoate?
The IUPAC name of methyl (2E,3E,5E,7E,9E)-12-cyano-2-ethylidene-4,10-dimethyl-11-oxododeca-3,5,7,9-tetraenoate (CID 11483406) is methyl (2E,3E,5E,7E,9E)-12-cyano-2-ethylidene-4,10-dimethyl-11-oxododeca-3,5,7,9-tetraenoate.
What is the SMILES notation for methyl (2E,3E,5E,7E,9E)-12-cyano-2-ethylidene-4,10-dimethyl-11-oxododeca-3,5,7,9-tetraenoate?
The canonical SMILES for methyl (2E,3E,5E,7E,9E)-12-cyano-2-ethylidene-4,10-dimethyl-11-oxododeca-3,5,7,9-tetraenoate is C/C=C(\C=C(C)\C=C\C=C\C=C(/C)C(=O)CC#N)C(=O)OC.
What is the InChIKey of methyl (2E,3E,5E,7E,9E)-12-cyano-2-ethylidene-4,10-dimethyl-11-oxododeca-3,5,7,9-tetraenoate?
The InChIKey is CLDBUIPXDVDTOL-ZMUMFWGVSA-N. The full InChI is InChI=1S/C18H21NO3/c1-5-16(18(21)22-4)13-14(2)9-7-6-8-10-15(3)17(20)11-12-19/h5-10,13H,11H2,1-4H3/b8-6+,9-7+,14-13+,15-10+,16-5+.
What are the key properties of methyl (2E,3E,5E,7E,9E)-12-cyano-2-ethylidene-4,10-dimethyl-11-oxododeca-3,5,7,9-tetraenoate?
methyl (2E,3E,5E,7E,9E)-12-cyano-2-ethylidene-4,10-dimethyl-11-oxododeca-3,5,7,9-tetraenoate has a molecular weight of 299.37 g/mol, XLogP of 3.59, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,3E,5E,7E,9E)-12-cyano-2-ethylidene-4,10-dimethyl-11-oxododeca-3,5,7,9-tetraenoate is sourced from PubChem (CID 11483406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).