ethyl (Z,4S,5R)-5-(3-methoxypropoxy)-4-methyl-6-oxohex-2-enoate

C13H22O5 — CID 140698044

IUPACethyl (Z,4S,5R)-5-(3-methoxypropoxy)-4-methyl-6-oxohex-2-enoate
SMILESCCOC(=O)/C=C\[C@H](C)[C@H](C=O)OCCCOC
InChIInChI=1S/C13H22O5/c1-4-17-13(15)7-6-11(2)12(10-14)18-9-5-8-16-3/h6-7,10-12H,4-5,8-9H2,1-3H3/b7-6-/t11-,12-/m0/s1
InChIKeyIOMBPEFPXVKLBJ-MVSYMCDOSA-N
MW258.31 g/mol
LogP1.36
Rot. Bonds10

About ethyl (Z,4S,5R)-5-(3-methoxypropoxy)-4-methyl-6-oxohex-2-enoate

ethyl (Z,4S,5R)-5-(3-methoxypropoxy)-4-methyl-6-oxohex-2-enoate (PubChem CID 140698044) has the molecular formula C13H22O5 and a molecular weight of 258.31 g/mol. Its IUPAC name is ethyl (Z,4S,5R)-5-(3-methoxypropoxy)-4-methyl-6-oxohex-2-enoate.

Molecular Properties

Compound Nameethyl (Z,4S,5R)-5-(3-methoxypropoxy)-4-methyl-6-oxohex-2-enoate
PubChem CID140698044
Molecular FormulaC13H22O5
Molecular Weight258.31 g/mol
Exact Mass258.15
IUPAC Nameethyl (Z,4S,5R)-5-(3-methoxypropoxy)-4-methyl-6-oxohex-2-enoate
SMILESCCOC(=O)/C=C\[C@H](C)[C@H](C=O)OCCCOC
InChIInChI=1S/C13H22O5/c1-4-17-13(15)7-6-11(2)12(10-14)18-9-5-8-16-3/h6-7,10-12H,4-5,8-9H2,1-3H3/b7-6-/t11-,12-/m0/s1
InChIKeyIOMBPEFPXVKLBJ-MVSYMCDOSA-N
XLogP1.36
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E,6S)-6-methoxy-2-methyl-7-oxohept-2-enoate
CID 11506756
(3R,4Z,6E)-5-ethyl-3-methyl-7-[(2R)-6-oxo-2,3-dihydropyran-2-yl]hepta-4,6-dienal
CID 53496487
Ethyl 4,5-epoxy-5-formyl-2-pentenoate
CID 129803518
[3-acetyloxy-2-(acetyloxymethyl)-4-methoxy-4-oxobutyl] (2E,6E)-4,5-diacetyloxyocta-2,6-dienoate
CID 10696286
methyl (Z)-3,5-dimethoxy-4-methyl-6-oxohex-2-enoate
CID 15405442
Methyl 3,5-dimethoxy-4-methyl-6-oxohex-2-enoate
CID 57247473
(E)-5-(3-methoxypropoxy)-4-methyl-6-oxohex-2-enoic acid
CID 118497257
ethyl (4R)-4-[(2S)-2-formyl-2,3-dihydrofuran-5-yl]cyclohexa-1,5-diene-1-carboxylate
CID 122535952
methyl (E)-3,5-dimethoxy-4-methyl-6-oxohex-2-enoate
CID 142044699
ethyl 2-formyl-3,6-dihydro-2H-pyran-5-carboxylate
CID 153497719
ethyl (Z)-5-(3-methoxypropoxy)-4-methyl-6-oxohex-2-enoate
CID 154013536
ethyl (4S,5R)-5-(3-methoxypropoxy)-4-methyl-6-oxohex-2-enoate
CID 154324984

Frequently Asked Questions

What is the IUPAC name of ethyl (Z,4S,5R)-5-(3-methoxypropoxy)-4-methyl-6-oxohex-2-enoate?
The IUPAC name of ethyl (Z,4S,5R)-5-(3-methoxypropoxy)-4-methyl-6-oxohex-2-enoate (CID 140698044) is ethyl (Z,4S,5R)-5-(3-methoxypropoxy)-4-methyl-6-oxohex-2-enoate.
What is the SMILES notation for ethyl (Z,4S,5R)-5-(3-methoxypropoxy)-4-methyl-6-oxohex-2-enoate?
The canonical SMILES for ethyl (Z,4S,5R)-5-(3-methoxypropoxy)-4-methyl-6-oxohex-2-enoate is CCOC(=O)/C=C\[C@H](C)[C@H](C=O)OCCCOC.
What is the InChIKey of ethyl (Z,4S,5R)-5-(3-methoxypropoxy)-4-methyl-6-oxohex-2-enoate?
The InChIKey is IOMBPEFPXVKLBJ-MVSYMCDOSA-N. The full InChI is InChI=1S/C13H22O5/c1-4-17-13(15)7-6-11(2)12(10-14)18-9-5-8-16-3/h6-7,10-12H,4-5,8-9H2,1-3H3/b7-6-/t11-,12-/m0/s1.
What are the key properties of ethyl (Z,4S,5R)-5-(3-methoxypropoxy)-4-methyl-6-oxohex-2-enoate?
ethyl (Z,4S,5R)-5-(3-methoxypropoxy)-4-methyl-6-oxohex-2-enoate has a molecular weight of 258.31 g/mol, XLogP of 1.36, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z,4S,5R)-5-(3-methoxypropoxy)-4-methyl-6-oxohex-2-enoate is sourced from PubChem (CID 140698044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).