ethyl (E,6S)-6-methoxy-2-methyl-7-oxohept-2-enoate

C11H18O4 — CID 11506756

IUPACethyl (E,6S)-6-methoxy-2-methyl-7-oxohept-2-enoate
SMILESCCOC(=O)/C(C)=C/CC[C@@H](C=O)OC
InChIInChI=1S/C11H18O4/c1-4-15-11(13)9(2)6-5-7-10(8-12)14-3/h6,8,10H,4-5,7H2,1-3H3/b9-6+/t10-/m0/s1
InChIKeyRMFIMAKVJBLLCM-ZKXNXJMVSA-N
MW214.26 g/mol
LogP1.49
Rot. Bonds7

About ethyl (E,6S)-6-methoxy-2-methyl-7-oxohept-2-enoate

ethyl (E,6S)-6-methoxy-2-methyl-7-oxohept-2-enoate (PubChem CID 11506756) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is ethyl (E,6S)-6-methoxy-2-methyl-7-oxohept-2-enoate.

Molecular Properties

Compound Nameethyl (E,6S)-6-methoxy-2-methyl-7-oxohept-2-enoate
PubChem CID11506756
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Nameethyl (E,6S)-6-methoxy-2-methyl-7-oxohept-2-enoate
SMILESCCOC(=O)/C(C)=C/CC[C@@H](C=O)OC
InChIInChI=1S/C11H18O4/c1-4-15-11(13)9(2)6-5-7-10(8-12)14-3/h6,8,10H,4-5,7H2,1-3H3/b9-6+/t10-/m0/s1
InChIKeyRMFIMAKVJBLLCM-ZKXNXJMVSA-N
XLogP1.49
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 51.49
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'}

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Related Compounds

[(1R,2Z,6E,10E)-3-formyl-7,11-dimethylcyclododeca-2,6,10-trien-1-yl] acetate
CID 71665738
Manshurolide
CID 14527198
5,9-Dimethyl-12-oxabicyclo[9.2.1]tetradeca-1(14),4,8-trien-13-one
CID 126219
(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
Neo-aristolactone
CID 5315198
(4Z,8Z,11S)-5,9-dimethyl-12-oxabicyclo[9.2.1]tetradeca-1(14),4,8-trien-13-one
CID 101032442
5-(but-3-en-1-yl)-3-propylfuran-2(5H)-one
CID 139584592
methyl (4E,6S)-6-acetyloxy-5-formyl-7-oxoocta-2,4-dienoate
CID 162966475
[(2Z,5R,6E,10E)-5-acetyloxy-3-(acetyloxymethyl)-7,11-dimethyl-12-oxododeca-2,6,10-trienyl] acetate
CID 162992832
[(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
[(E)-4-[(2R)-4-[(E)-5-acetyloxy-4-methylpent-3-enyl]-5-oxo-2H-furan-2-yl]-3-methylbut-2-enyl] acetate
CID 163092781

Frequently Asked Questions

What is the IUPAC name of ethyl (E,6S)-6-methoxy-2-methyl-7-oxohept-2-enoate?
The IUPAC name of ethyl (E,6S)-6-methoxy-2-methyl-7-oxohept-2-enoate (CID 11506756) is ethyl (E,6S)-6-methoxy-2-methyl-7-oxohept-2-enoate.
What is the SMILES notation for ethyl (E,6S)-6-methoxy-2-methyl-7-oxohept-2-enoate?
The canonical SMILES for ethyl (E,6S)-6-methoxy-2-methyl-7-oxohept-2-enoate is CCOC(=O)/C(C)=C/CC[C@@H](C=O)OC.
What is the InChIKey of ethyl (E,6S)-6-methoxy-2-methyl-7-oxohept-2-enoate?
The InChIKey is RMFIMAKVJBLLCM-ZKXNXJMVSA-N. The full InChI is InChI=1S/C11H18O4/c1-4-15-11(13)9(2)6-5-7-10(8-12)14-3/h6,8,10H,4-5,7H2,1-3H3/b9-6+/t10-/m0/s1.
What are the key properties of ethyl (E,6S)-6-methoxy-2-methyl-7-oxohept-2-enoate?
ethyl (E,6S)-6-methoxy-2-methyl-7-oxohept-2-enoate has a molecular weight of 214.26 g/mol, XLogP of 1.49, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,6S)-6-methoxy-2-methyl-7-oxohept-2-enoate is sourced from PubChem (CID 11506756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).