methyl (E,4S)-4-[(2S,3S,5R)-3,5-dimethyl-6-oxooxan-2-yl]pent-2-enoate

C13H20O4 — CID 10857591

IUPACmethyl (E,4S)-4-[(2S,3S,5R)-3,5-dimethyl-6-oxooxan-2-yl]pent-2-enoate
SMILESCOC(=O)/C=C/[C@H](C)[C@H]1OC(=O)[C@H](C)C[C@@H]1C
InChIInChI=1S/C13H20O4/c1-8(5-6-11(14)16-4)12-9(2)7-10(3)13(15)17-12/h5-6,8-10,12H,7H2,1-4H3/b6-5+/t8-,9-,10+,12+/m0/s1
InChIKeyXDIPUNOMWXDFQE-PCJMQZFLSA-N
MW240.30 g/mol
LogP1.94
Rot. Bonds3

About methyl (E,4S)-4-[(2S,3S,5R)-3,5-dimethyl-6-oxooxan-2-yl]pent-2-enoate

methyl (E,4S)-4-[(2S,3S,5R)-3,5-dimethyl-6-oxooxan-2-yl]pent-2-enoate (PubChem CID 10857591) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is methyl (E,4S)-4-[(2S,3S,5R)-3,5-dimethyl-6-oxooxan-2-yl]pent-2-enoate.

Molecular Properties

Compound Namemethyl (E,4S)-4-[(2S,3S,5R)-3,5-dimethyl-6-oxooxan-2-yl]pent-2-enoate
PubChem CID10857591
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Namemethyl (E,4S)-4-[(2S,3S,5R)-3,5-dimethyl-6-oxooxan-2-yl]pent-2-enoate
SMILESCOC(=O)/C=C/[C@H](C)[C@H]1OC(=O)[C@H](C)C[C@@H]1C
InChIInChI=1S/C13H20O4/c1-8(5-6-11(14)16-4)12-9(2)7-10(3)13(15)17-12/h5-6,8-10,12H,7H2,1-4H3/b6-5+/t8-,9-,10+,12+/m0/s1
InChIKeyXDIPUNOMWXDFQE-PCJMQZFLSA-N
XLogP1.94
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 51.94
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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Frequently Asked Questions

What is the IUPAC name of methyl (E,4S)-4-[(2S,3S,5R)-3,5-dimethyl-6-oxooxan-2-yl]pent-2-enoate?
The IUPAC name of methyl (E,4S)-4-[(2S,3S,5R)-3,5-dimethyl-6-oxooxan-2-yl]pent-2-enoate (CID 10857591) is methyl (E,4S)-4-[(2S,3S,5R)-3,5-dimethyl-6-oxooxan-2-yl]pent-2-enoate.
What is the SMILES notation for methyl (E,4S)-4-[(2S,3S,5R)-3,5-dimethyl-6-oxooxan-2-yl]pent-2-enoate?
The canonical SMILES for methyl (E,4S)-4-[(2S,3S,5R)-3,5-dimethyl-6-oxooxan-2-yl]pent-2-enoate is COC(=O)/C=C/[C@H](C)[C@H]1OC(=O)[C@H](C)C[C@@H]1C.
What is the InChIKey of methyl (E,4S)-4-[(2S,3S,5R)-3,5-dimethyl-6-oxooxan-2-yl]pent-2-enoate?
The InChIKey is XDIPUNOMWXDFQE-PCJMQZFLSA-N. The full InChI is InChI=1S/C13H20O4/c1-8(5-6-11(14)16-4)12-9(2)7-10(3)13(15)17-12/h5-6,8-10,12H,7H2,1-4H3/b6-5+/t8-,9-,10+,12+/m0/s1.
What are the key properties of methyl (E,4S)-4-[(2S,3S,5R)-3,5-dimethyl-6-oxooxan-2-yl]pent-2-enoate?
methyl (E,4S)-4-[(2S,3S,5R)-3,5-dimethyl-6-oxooxan-2-yl]pent-2-enoate has a molecular weight of 240.30 g/mol, XLogP of 1.94, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,4S)-4-[(2S,3S,5R)-3,5-dimethyl-6-oxooxan-2-yl]pent-2-enoate is sourced from PubChem (CID 10857591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).