methyl (E,4S)-4-methyl-5-(oxan-2-yloxy)pent-2-enoate

C12H20O4 — CID 11481583

IUPACmethyl (E,4S)-4-methyl-5-(oxan-2-yloxy)pent-2-enoate
SMILESCOC(=O)/C=C/[C@H](C)COC1CCCCO1
InChIInChI=1S/C12H20O4/c1-10(6-7-11(13)14-2)9-16-12-5-3-4-8-15-12/h6-7,10,12H,3-5,8-9H2,1-2H3/b7-6+/t10-,12?/m0/s1
InChIKeyDKQCAPFDQVZKDU-RPYDAQISSA-N
MW228.29 g/mol
LogP1.89
Rot. Bonds5

About methyl (E,4S)-4-methyl-5-(oxan-2-yloxy)pent-2-enoate

methyl (E,4S)-4-methyl-5-(oxan-2-yloxy)pent-2-enoate (PubChem CID 11481583) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is methyl (E,4S)-4-methyl-5-(oxan-2-yloxy)pent-2-enoate.

Molecular Properties

Compound Namemethyl (E,4S)-4-methyl-5-(oxan-2-yloxy)pent-2-enoate
PubChem CID11481583
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Namemethyl (E,4S)-4-methyl-5-(oxan-2-yloxy)pent-2-enoate
SMILESCOC(=O)/C=C/[C@H](C)COC1CCCCO1
InChIInChI=1S/C12H20O4/c1-10(6-7-11(13)14-2)9-16-12-5-3-4-8-15-12/h6-7,10,12H,3-5,8-9H2,1-2H3/b7-6+/t10-,12?/m0/s1
InChIKeyDKQCAPFDQVZKDU-RPYDAQISSA-N
XLogP1.89
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(oxan-2-yloxymethyl)-2H-furan-5-one
CID 14432035
(5S)-5-(Tetrahydropyran-2-yloxymethyl)-5H-furan-2-one
CID 14432036
methyl (Z,4S)-4-(oxan-2-yloxy)pent-2-enoate
CID 59560731
methyl 4-methyl-3-[2-(tetrahydro-2H-pyran-2-yloxy)ethyl]-2-pentenoate
CID 86690515
methyl (2E,4Z)-3-methyl-6-(oxan-2-yloxy)hexa-2,4-dienoate
CID 5469965
ethyl (Z)-3-[(Z)-3-(oxan-2-yloxy)prop-1-enyl]hept-2-enoate
CID 5469969
ethyl (Z)-2-fluoro-6-(oxan-2-yloxy)hex-2-enoate
CID 10825238
2-Butenoic acid, 4-(tetrahydro-2H-pyran-2-yloxy)-, methyl ester
CID 5367955
(E,4S)-4-methyl-5-(oxan-2-yloxy)pent-2-enal
CID 11183221
methyl (E)-6-(oxan-2-yloxy)hex-4-enoate
CID 13860243
propan-2-yl (E)-5-(oxan-2-yloxy)pent-2-enoate
CID 14214411
methyl (E)-6-(oxan-2-yloxy)hex-2-enoate
CID 14462366

Frequently Asked Questions

What is the IUPAC name of methyl (E,4S)-4-methyl-5-(oxan-2-yloxy)pent-2-enoate?
The IUPAC name of methyl (E,4S)-4-methyl-5-(oxan-2-yloxy)pent-2-enoate (CID 11481583) is methyl (E,4S)-4-methyl-5-(oxan-2-yloxy)pent-2-enoate.
What is the SMILES notation for methyl (E,4S)-4-methyl-5-(oxan-2-yloxy)pent-2-enoate?
The canonical SMILES for methyl (E,4S)-4-methyl-5-(oxan-2-yloxy)pent-2-enoate is COC(=O)/C=C/[C@H](C)COC1CCCCO1.
What is the InChIKey of methyl (E,4S)-4-methyl-5-(oxan-2-yloxy)pent-2-enoate?
The InChIKey is DKQCAPFDQVZKDU-RPYDAQISSA-N. The full InChI is InChI=1S/C12H20O4/c1-10(6-7-11(13)14-2)9-16-12-5-3-4-8-15-12/h6-7,10,12H,3-5,8-9H2,1-2H3/b7-6+/t10-,12?/m0/s1.
What are the key properties of methyl (E,4S)-4-methyl-5-(oxan-2-yloxy)pent-2-enoate?
methyl (E,4S)-4-methyl-5-(oxan-2-yloxy)pent-2-enoate has a molecular weight of 228.29 g/mol, XLogP of 1.89, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,4S)-4-methyl-5-(oxan-2-yloxy)pent-2-enoate is sourced from PubChem (CID 11481583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).