ethyl (2E,4E,7S)-7-methoxy-2-methyl-10-oxodeca-2,4-dienoate

C14H22O4 — CID 71608901

IUPACethyl (2E,4E,7S)-7-methoxy-2-methyl-10-oxodeca-2,4-dienoate
SMILESCCOC(=O)/C(C)=C/C=C/C[C@H](CCC=O)OC
InChIInChI=1S/C14H22O4/c1-4-18-14(16)12(2)8-5-6-9-13(17-3)10-7-11-15/h5-6,8,11,13H,4,7,9-10H2,1-3H3/b6-5+,12-8+/t13-/m1/s1
InChIKeyNJKCLQXAQZXGEQ-QWAMURQTSA-N
MW254.33 g/mol
LogP2.44
Rot. Bonds9

About ethyl (2E,4E,7S)-7-methoxy-2-methyl-10-oxodeca-2,4-dienoate

ethyl (2E,4E,7S)-7-methoxy-2-methyl-10-oxodeca-2,4-dienoate (PubChem CID 71608901) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is ethyl (2E,4E,7S)-7-methoxy-2-methyl-10-oxodeca-2,4-dienoate.

Molecular Properties

Compound Nameethyl (2E,4E,7S)-7-methoxy-2-methyl-10-oxodeca-2,4-dienoate
PubChem CID71608901
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Nameethyl (2E,4E,7S)-7-methoxy-2-methyl-10-oxodeca-2,4-dienoate
SMILESCCOC(=O)/C(C)=C/C=C/C[C@H](CCC=O)OC
InChIInChI=1S/C14H22O4/c1-4-18-14(16)12(2)8-5-6-9-13(17-3)10-7-11-15/h5-6,8,11,13H,4,7,9-10H2,1-3H3/b6-5+,12-8+/t13-/m1/s1
InChIKeyNJKCLQXAQZXGEQ-QWAMURQTSA-N
XLogP2.44
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(1R,2Z,6E,10E)-3-formyl-7,11-dimethylcyclododeca-2,6,10-trien-1-yl] acetate
CID 71665738
Berkedienolactone
CID 57379199
(2S,4E,10E,14Z,16E)-4,14-dimethyl-12,18-dioxo-1,7-dioxacyclooctadeca-4,10,14,16-tetraene-2-carbaldehyde
CID 71535164
(2R,4E,10E,14Z,16E)-4,14-dimethyl-12,18-dioxo-1,7-dioxacyclooctadeca-4,10,14,16-tetraene-2-carbaldehyde
CID 145963663
(3Z,5R)-3-[(4E,8E,10E)-4,8-dimethyl-11-(5-oxo-2H-furan-3-yl)undeca-4,8,10-trienylidene]-5-(2-methylprop-1-enyl)oxolan-2-one
CID 162917911
(3Z,5R)-3-[(4E,8E,10Z)-4,8-dimethyl-11-(5-oxo-2H-furan-3-yl)undeca-4,8,10-trienylidene]-5-(2-methylprop-1-enyl)oxolan-2-one
CID 162917912
[(1S,3E,8E)-9-methyl-5-methylidene-2-propan-2-ylidenecyclodeca-3,8-dien-1-yl] (Z)-2-methylbut-2-enoate
CID 162955527
[(1E,3Z,4S,6E,9S,10E)-4,9-diacetyloxy-3-(acetyloxymethylidene)-7-formyl-11,15-dimethylhexadeca-1,6,10,14-tetraenyl] acetate
CID 162957694
[(1E,3Z,4R,6E,9S,10E)-4,9-diacetyloxy-3-(acetyloxymethylidene)-7-formyl-11,15-dimethylhexadeca-1,6,10,14-tetraenyl] acetate
CID 162957695
[(E)-3-methyl-4-[(2R)-4-[(E)-4-methyl-5-oxopent-3-enyl]-5-oxo-2H-furan-2-yl]but-2-enyl] acetate
CID 162995408
(5-Formyl-2,6,6-trimethylcyclohexa-2,4-dien-1-yl) 4-acetyloxy-3-methylbut-2-enoate
CID 163034838
[(1R)-5-formyl-2,6,6-trimethylcyclohexa-2,4-dien-1-yl] (E)-4-acetyloxy-3-methylbut-2-enoate
CID 163034839

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,4E,7S)-7-methoxy-2-methyl-10-oxodeca-2,4-dienoate?
The IUPAC name of ethyl (2E,4E,7S)-7-methoxy-2-methyl-10-oxodeca-2,4-dienoate (CID 71608901) is ethyl (2E,4E,7S)-7-methoxy-2-methyl-10-oxodeca-2,4-dienoate.
What is the SMILES notation for ethyl (2E,4E,7S)-7-methoxy-2-methyl-10-oxodeca-2,4-dienoate?
The canonical SMILES for ethyl (2E,4E,7S)-7-methoxy-2-methyl-10-oxodeca-2,4-dienoate is CCOC(=O)/C(C)=C/C=C/C[C@H](CCC=O)OC.
What is the InChIKey of ethyl (2E,4E,7S)-7-methoxy-2-methyl-10-oxodeca-2,4-dienoate?
The InChIKey is NJKCLQXAQZXGEQ-QWAMURQTSA-N. The full InChI is InChI=1S/C14H22O4/c1-4-18-14(16)12(2)8-5-6-9-13(17-3)10-7-11-15/h5-6,8,11,13H,4,7,9-10H2,1-3H3/b6-5+,12-8+/t13-/m1/s1.
What are the key properties of ethyl (2E,4E,7S)-7-methoxy-2-methyl-10-oxodeca-2,4-dienoate?
ethyl (2E,4E,7S)-7-methoxy-2-methyl-10-oxodeca-2,4-dienoate has a molecular weight of 254.33 g/mol, XLogP of 2.44, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,4E,7S)-7-methoxy-2-methyl-10-oxodeca-2,4-dienoate is sourced from PubChem (CID 71608901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).