methyl (E,4S,5R)-4-ethyl-5-(methoxymethoxy)hex-2-enoate

C11H20O4 — CID 13215304

IUPACmethyl (E,4S,5R)-4-ethyl-5-(methoxymethoxy)hex-2-enoate
SMILESCC[C@@H](/C=C/C(=O)OC)[C@@H](C)OCOC
InChIInChI=1S/C11H20O4/c1-5-10(6-7-11(12)14-4)9(2)15-8-13-3/h6-7,9-10H,5,8H2,1-4H3/b7-6+/t9-,10+/m1/s1
InChIKeyFFDOQFOSRSNXBS-YJOJJWFDSA-N
MW216.28 g/mol
LogP1.75
Rot. Bonds7

About methyl (E,4S,5R)-4-ethyl-5-(methoxymethoxy)hex-2-enoate

methyl (E,4S,5R)-4-ethyl-5-(methoxymethoxy)hex-2-enoate (PubChem CID 13215304) has the molecular formula C11H20O4 and a molecular weight of 216.28 g/mol. Its IUPAC name is methyl (E,4S,5R)-4-ethyl-5-(methoxymethoxy)hex-2-enoate.

Molecular Properties

Compound Namemethyl (E,4S,5R)-4-ethyl-5-(methoxymethoxy)hex-2-enoate
PubChem CID13215304
Molecular FormulaC11H20O4
Molecular Weight216.28 g/mol
Exact Mass216.14
IUPAC Namemethyl (E,4S,5R)-4-ethyl-5-(methoxymethoxy)hex-2-enoate
SMILESCC[C@@H](/C=C/C(=O)OC)[C@@H](C)OCOC
InChIInChI=1S/C11H20O4/c1-5-10(6-7-11(12)14-4)9(2)15-8-13-3/h6-7,9-10H,5,8H2,1-4H3/b7-6+/t9-,10+/m1/s1
InChIKeyFFDOQFOSRSNXBS-YJOJJWFDSA-N
XLogP1.75
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 51.75
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3E,6R,9E,12S,14R)-12-(methoxymethoxy)-6,14-dimethyl-1,7-dioxacyclotetradeca-3,9-diene-2,8-dione
CID 11688193
(3E,6R,9E,11R,14R)-11-(methoxymethoxy)-6,14-dimethyl-1,7-dioxacyclotetradeca-3,9-diene-2,8-dione
CID 44604189
[(1R,2S,6R)-2,6-dimethylcyclohex-3-en-1-yl] (E)-but-2-enoate
CID 130344598
ethyl (E,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]hex-2-enoate
CID 12164129
methyl (E,4S,5R)-4-ethyl-5-hydroxyhex-2-enoate
CID 13215306
methyl (E)-4-ethoxycarbonyloxyhex-2-enoate
CID 13737894
ethyl (E)-3-[(4R,6R)-6-methyl-1,3-dioxan-4-yl]prop-2-enoate
CID 15695835
ethyl (E,4R)-4-(methoxymethoxy)hex-2-enoate
CID 16128038
ethyl (2E,4R)-4-(dimethoxymethyl)-3-methylhepta-2,6-dienoate
CID 16757303
methyl (2Z,4R,5S)-5-(methoxymethoxy)-3,4-dimethylhepta-2,6-dienoate
CID 25259707
[(2R,5R)-5-(methoxymethoxy)hept-6-en-2-yl] (E,5R)-5-prop-2-enoyloxyhex-2-enoate
CID 44604188
ethyl (E,5S)-5-(methoxymethoxy)hept-2-enoate
CID 135039893

Frequently Asked Questions

What is the IUPAC name of methyl (E,4S,5R)-4-ethyl-5-(methoxymethoxy)hex-2-enoate?
The IUPAC name of methyl (E,4S,5R)-4-ethyl-5-(methoxymethoxy)hex-2-enoate (CID 13215304) is methyl (E,4S,5R)-4-ethyl-5-(methoxymethoxy)hex-2-enoate.
What is the SMILES notation for methyl (E,4S,5R)-4-ethyl-5-(methoxymethoxy)hex-2-enoate?
The canonical SMILES for methyl (E,4S,5R)-4-ethyl-5-(methoxymethoxy)hex-2-enoate is CC[C@@H](/C=C/C(=O)OC)[C@@H](C)OCOC.
What is the InChIKey of methyl (E,4S,5R)-4-ethyl-5-(methoxymethoxy)hex-2-enoate?
The InChIKey is FFDOQFOSRSNXBS-YJOJJWFDSA-N. The full InChI is InChI=1S/C11H20O4/c1-5-10(6-7-11(12)14-4)9(2)15-8-13-3/h6-7,9-10H,5,8H2,1-4H3/b7-6+/t9-,10+/m1/s1.
What are the key properties of methyl (E,4S,5R)-4-ethyl-5-(methoxymethoxy)hex-2-enoate?
methyl (E,4S,5R)-4-ethyl-5-(methoxymethoxy)hex-2-enoate has a molecular weight of 216.28 g/mol, XLogP of 1.75, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,4S,5R)-4-ethyl-5-(methoxymethoxy)hex-2-enoate is sourced from PubChem (CID 13215304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).