ethyl (E,5S)-5-(methoxymethoxy)hept-2-enoate

C11H20O4 — CID 135039893

IUPACethyl (E,5S)-5-(methoxymethoxy)hept-2-enoate
SMILESCCOC(=O)/C=C/C[C@H](CC)OCOC
InChIInChI=1S/C11H20O4/c1-4-10(15-9-13-3)7-6-8-11(12)14-5-2/h6,8,10H,4-5,7,9H2,1-3H3/b8-6+/t10-/m0/s1
InChIKeyOTWHKPZFEBTONE-PCGIRMHASA-N
MW216.28 g/mol
LogP1.89
Rot. Bonds8

About ethyl (E,5S)-5-(methoxymethoxy)hept-2-enoate

ethyl (E,5S)-5-(methoxymethoxy)hept-2-enoate (PubChem CID 135039893) has the molecular formula C11H20O4 and a molecular weight of 216.28 g/mol. Its IUPAC name is ethyl (E,5S)-5-(methoxymethoxy)hept-2-enoate.

Molecular Properties

Compound Nameethyl (E,5S)-5-(methoxymethoxy)hept-2-enoate
PubChem CID135039893
Molecular FormulaC11H20O4
Molecular Weight216.28 g/mol
Exact Mass216.14
IUPAC Nameethyl (E,5S)-5-(methoxymethoxy)hept-2-enoate
SMILESCCOC(=O)/C=C/C[C@H](CC)OCOC
InChIInChI=1S/C11H20O4/c1-4-10(15-9-13-3)7-6-8-11(12)14-5-2/h6,8,10H,4-5,7,9H2,1-3H3/b8-6+/t10-/m0/s1
InChIKeyOTWHKPZFEBTONE-PCGIRMHASA-N
XLogP1.89
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 51.89
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

(2R)-2-[(E)-4-oxopent-2-enyl]-2,3-dihydropyran-6-one
CID 10678930
Homaxinolide A
CID 10040732
Homaxinolide C
CID 11301115
Homaxinolide B
CID 11472164
Umuravumbolide
CID 11161084
[(2S,3R,6R)-2-methyl-6-propoxy-3,6-dihydro-2H-pyran-3-yl] acetate
CID 53323131
Argentilactone
CID 5463411
(5S)-5-Methoxy-5-(tetradeca-2,5,8-trien-1-yl)furan-2(5H)-one
CID 71367577
[(E,3S)-1-[(2R)-6-oxo-2,3-dihydropyran-2-yl]hept-1-en-3-yl] acetate
CID 101125555
(5S)-5-methoxy-5-[(11E)-tetradeca-2,5,8,11-tetraenyl]furan-2-one
CID 162968648
(5R)-5-methoxy-5-tetradeca-2,5,8,11-tetraenylfuran-2-one
CID 162968649
6-heptenyl-5,6-dihydro-2H-pyran-2-one
CID 522135

Frequently Asked Questions

What is the IUPAC name of ethyl (E,5S)-5-(methoxymethoxy)hept-2-enoate?
The IUPAC name of ethyl (E,5S)-5-(methoxymethoxy)hept-2-enoate (CID 135039893) is ethyl (E,5S)-5-(methoxymethoxy)hept-2-enoate.
What is the SMILES notation for ethyl (E,5S)-5-(methoxymethoxy)hept-2-enoate?
The canonical SMILES for ethyl (E,5S)-5-(methoxymethoxy)hept-2-enoate is CCOC(=O)/C=C/C[C@H](CC)OCOC.
What is the InChIKey of ethyl (E,5S)-5-(methoxymethoxy)hept-2-enoate?
The InChIKey is OTWHKPZFEBTONE-PCGIRMHASA-N. The full InChI is InChI=1S/C11H20O4/c1-4-10(15-9-13-3)7-6-8-11(12)14-5-2/h6,8,10H,4-5,7,9H2,1-3H3/b8-6+/t10-/m0/s1.
What are the key properties of ethyl (E,5S)-5-(methoxymethoxy)hept-2-enoate?
ethyl (E,5S)-5-(methoxymethoxy)hept-2-enoate has a molecular weight of 216.28 g/mol, XLogP of 1.89, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,5S)-5-(methoxymethoxy)hept-2-enoate is sourced from PubChem (CID 135039893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).