(E)-1-[(2S)-5-methyl-6-(2-oxopropyl)oxan-2-yl]pent-3-en-2-one

C14H22O3 — CID 59456476

IUPAC(E)-1-[(2S)-5-methyl-6-(2-oxopropyl)oxan-2-yl]pent-3-en-2-one
SMILESC/C=C/C(=O)C[C@@H]1CCC(C)C(CC(C)=O)O1
InChIInChI=1S/C14H22O3/c1-4-5-12(16)9-13-7-6-10(2)14(17-13)8-11(3)15/h4-5,10,13-14H,6-9H2,1-3H3/b5-4+/t10?,13-,14?/m0/s1
InChIKeyQHHDBIVXQXREGC-RTPAGHFXSA-N
MW238.33 g/mol
LogP2.68
Rot. Bonds5

About (E)-1-[(2S)-5-methyl-6-(2-oxopropyl)oxan-2-yl]pent-3-en-2-one

(E)-1-[(2S)-5-methyl-6-(2-oxopropyl)oxan-2-yl]pent-3-en-2-one (PubChem CID 59456476) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is (E)-1-[(2S)-5-methyl-6-(2-oxopropyl)oxan-2-yl]pent-3-en-2-one.

Molecular Properties

Compound Name(E)-1-[(2S)-5-methyl-6-(2-oxopropyl)oxan-2-yl]pent-3-en-2-one
PubChem CID59456476
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Name(E)-1-[(2S)-5-methyl-6-(2-oxopropyl)oxan-2-yl]pent-3-en-2-one
SMILESC/C=C/C(=O)C[C@@H]1CCC(C)C(CC(C)=O)O1
InChIInChI=1S/C14H22O3/c1-4-5-12(16)9-13-7-6-10(2)14(17-13)8-11(3)15/h4-5,10,13-14H,6-9H2,1-3H3/b5-4+/t10?,13-,14?/m0/s1
InChIKeyQHHDBIVXQXREGC-RTPAGHFXSA-N
XLogP2.68
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (E)-1-[(2S)-5-methyl-6-(2-oxopropyl)oxan-2-yl]pent-3-en-2-one?
The IUPAC name of (E)-1-[(2S)-5-methyl-6-(2-oxopropyl)oxan-2-yl]pent-3-en-2-one (CID 59456476) is (E)-1-[(2S)-5-methyl-6-(2-oxopropyl)oxan-2-yl]pent-3-en-2-one.
What is the SMILES notation for (E)-1-[(2S)-5-methyl-6-(2-oxopropyl)oxan-2-yl]pent-3-en-2-one?
The canonical SMILES for (E)-1-[(2S)-5-methyl-6-(2-oxopropyl)oxan-2-yl]pent-3-en-2-one is C/C=C/C(=O)C[C@@H]1CCC(C)C(CC(C)=O)O1.
What is the InChIKey of (E)-1-[(2S)-5-methyl-6-(2-oxopropyl)oxan-2-yl]pent-3-en-2-one?
The InChIKey is QHHDBIVXQXREGC-RTPAGHFXSA-N. The full InChI is InChI=1S/C14H22O3/c1-4-5-12(16)9-13-7-6-10(2)14(17-13)8-11(3)15/h4-5,10,13-14H,6-9H2,1-3H3/b5-4+/t10?,13-,14?/m0/s1.
What are the key properties of (E)-1-[(2S)-5-methyl-6-(2-oxopropyl)oxan-2-yl]pent-3-en-2-one?
(E)-1-[(2S)-5-methyl-6-(2-oxopropyl)oxan-2-yl]pent-3-en-2-one has a molecular weight of 238.33 g/mol, XLogP of 2.68, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(2S)-5-methyl-6-(2-oxopropyl)oxan-2-yl]pent-3-en-2-one is sourced from PubChem (CID 59456476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).