ethyl (E,5S)-6-hydroxy-5-(2-methoxyethoxymethoxy)hex-2-enoate

C12H22O6 — CID 11737094

IUPACethyl (E,5S)-6-hydroxy-5-(2-methoxyethoxymethoxy)hex-2-enoate
SMILESCCOC(=O)/C=C/C[C@@H](CO)OCOCCOC
InChIInChI=1S/C12H22O6/c1-3-17-12(14)6-4-5-11(9-13)18-10-16-8-7-15-2/h4,6,11,13H,3,5,7-10H2,1-2H3/b6-4+/t11-/m0/s1
InChIKeySWWBDIKDKNLWIV-MALLOTDXSA-N
MW262.30 g/mol
LogP0.49
Rot. Bonds11

About ethyl (E,5S)-6-hydroxy-5-(2-methoxyethoxymethoxy)hex-2-enoate

ethyl (E,5S)-6-hydroxy-5-(2-methoxyethoxymethoxy)hex-2-enoate (PubChem CID 11737094) has the molecular formula C12H22O6 and a molecular weight of 262.30 g/mol. Its IUPAC name is ethyl (E,5S)-6-hydroxy-5-(2-methoxyethoxymethoxy)hex-2-enoate.

Molecular Properties

Compound Nameethyl (E,5S)-6-hydroxy-5-(2-methoxyethoxymethoxy)hex-2-enoate
PubChem CID11737094
Molecular FormulaC12H22O6
Molecular Weight262.30 g/mol
Exact Mass262.14
IUPAC Nameethyl (E,5S)-6-hydroxy-5-(2-methoxyethoxymethoxy)hex-2-enoate
SMILESCCOC(=O)/C=C/C[C@@H](CO)OCOCCOC
InChIInChI=1S/C12H22O6/c1-3-17-12(14)6-4-5-11(9-13)18-10-16-8-7-15-2/h4,6,11,13H,3,5,7-10H2,1-2H3/b6-4+/t11-/m0/s1
InChIKeySWWBDIKDKNLWIV-MALLOTDXSA-N
XLogP0.49
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.30
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

5-(1-Hydroxyethyl)-2(5H)-furanone
CID 12374454
Pectinolide C
CID 10038670
Phomalactone
CID 6475274
[(Z,3R)-1-[(2S,3S)-3-hydroxy-6-oxo-2,3-dihydropyran-2-yl]hept-1-en-3-yl] acetate
CID 155539444
(2S,3S)-3-hydroxy-2-[(Z,3S)-3-hydroxyhept-1-enyl]-2,3-dihydropyran-6-one
CID 155539748
(5R)-5-[(1S)-1-Hydroxyethyl]-2(5H)-furanone
CID 10986239
4-Keto-Clonostachydiol
CID 10469094
(4aR,6S,8aS)-6-[(1S)-1-hydroxyethyl]-6,8a-dihydro-4aH-pyrano[3,2-b]pyran-2-one
CID 637192
Musacin D
CID 10558823
Musacin A
CID 10586494
Diplopyrone
CID 11095552
Clonostachydiol
CID 6507074

Frequently Asked Questions

What is the IUPAC name of ethyl (E,5S)-6-hydroxy-5-(2-methoxyethoxymethoxy)hex-2-enoate?
The IUPAC name of ethyl (E,5S)-6-hydroxy-5-(2-methoxyethoxymethoxy)hex-2-enoate (CID 11737094) is ethyl (E,5S)-6-hydroxy-5-(2-methoxyethoxymethoxy)hex-2-enoate.
What is the SMILES notation for ethyl (E,5S)-6-hydroxy-5-(2-methoxyethoxymethoxy)hex-2-enoate?
The canonical SMILES for ethyl (E,5S)-6-hydroxy-5-(2-methoxyethoxymethoxy)hex-2-enoate is CCOC(=O)/C=C/C[C@@H](CO)OCOCCOC.
What is the InChIKey of ethyl (E,5S)-6-hydroxy-5-(2-methoxyethoxymethoxy)hex-2-enoate?
The InChIKey is SWWBDIKDKNLWIV-MALLOTDXSA-N. The full InChI is InChI=1S/C12H22O6/c1-3-17-12(14)6-4-5-11(9-13)18-10-16-8-7-15-2/h4,6,11,13H,3,5,7-10H2,1-2H3/b6-4+/t11-/m0/s1.
What are the key properties of ethyl (E,5S)-6-hydroxy-5-(2-methoxyethoxymethoxy)hex-2-enoate?
ethyl (E,5S)-6-hydroxy-5-(2-methoxyethoxymethoxy)hex-2-enoate has a molecular weight of 262.30 g/mol, XLogP of 0.49, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,5S)-6-hydroxy-5-(2-methoxyethoxymethoxy)hex-2-enoate is sourced from PubChem (CID 11737094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).