(2S)-2-methoxy-2-[(E)-pent-3-enyl]oxan-4-one

C11H18O3 — CID 10954527

IUPAC(2S)-2-methoxy-2-[(E)-pent-3-enyl]oxan-4-one
SMILESC/C=C/CC[C@@]1(OC)CC(=O)CCO1
InChIInChI=1S/C11H18O3/c1-3-4-5-7-11(13-2)9-10(12)6-8-14-11/h3-4H,5-9H2,1-2H3/b4-3+/t11-/m0/s1
InChIKeyQTWKWQRUYRUEDU-UFFNRZRYSA-N
MW198.26 g/mol
LogP2.06
Rot. Bonds4

About (2S)-2-methoxy-2-[(E)-pent-3-enyl]oxan-4-one

(2S)-2-methoxy-2-[(E)-pent-3-enyl]oxan-4-one (PubChem CID 10954527) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is (2S)-2-methoxy-2-[(E)-pent-3-enyl]oxan-4-one.

Molecular Properties

Compound Name(2S)-2-methoxy-2-[(E)-pent-3-enyl]oxan-4-one
PubChem CID10954527
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Name(2S)-2-methoxy-2-[(E)-pent-3-enyl]oxan-4-one
SMILESC/C=C/CC[C@@]1(OC)CC(=O)CCO1
InChIInChI=1S/C11H18O3/c1-3-4-5-7-11(13-2)9-10(12)6-8-14-11/h3-4H,5-9H2,1-2H3/b4-3+/t11-/m0/s1
InChIKeyQTWKWQRUYRUEDU-UFFNRZRYSA-N
XLogP2.06
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-(oxan-2-yloxy)dodec-9-en-6-one
CID 10016645
(2R)-2-methoxy-2-[(E)-pent-3-enyl]oxan-4-one
CID 11769467
(E)-1-(2,2-dimethyl-1,3-dioxan-4-yl)hept-5-en-2-one
CID 21590991
2-methoxy-2-[(E)-pent-3-enyl]oxan-4-one
CID 21726471
2-[(E)-pent-3-enyl]oxan-4-one
CID 20569315
2-Pent-3-enyloxan-4-one
CID 53645311
9-(Oxan-2-yloxy)non-2-en-4-one
CID 141358753
(E,2R)-2-(oxan-2-yloxy)dodec-10-en-6-one
CID 10468997
(E)-1-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]hept-5-en-2-one
CID 10585345
(E)-1-[(4R)-2,2-dimethyl-1,3-dioxan-4-yl]hept-5-en-2-one
CID 10977192
1-[(Oxan-2-yl)oxy]non-7-en-4-one
CID 71328956

Frequently Asked Questions

What is the IUPAC name of (2S)-2-methoxy-2-[(E)-pent-3-enyl]oxan-4-one?
The IUPAC name of (2S)-2-methoxy-2-[(E)-pent-3-enyl]oxan-4-one (CID 10954527) is (2S)-2-methoxy-2-[(E)-pent-3-enyl]oxan-4-one.
What is the SMILES notation for (2S)-2-methoxy-2-[(E)-pent-3-enyl]oxan-4-one?
The canonical SMILES for (2S)-2-methoxy-2-[(E)-pent-3-enyl]oxan-4-one is C/C=C/CC[C@@]1(OC)CC(=O)CCO1.
What is the InChIKey of (2S)-2-methoxy-2-[(E)-pent-3-enyl]oxan-4-one?
The InChIKey is QTWKWQRUYRUEDU-UFFNRZRYSA-N. The full InChI is InChI=1S/C11H18O3/c1-3-4-5-7-11(13-2)9-10(12)6-8-14-11/h3-4H,5-9H2,1-2H3/b4-3+/t11-/m0/s1.
What are the key properties of (2S)-2-methoxy-2-[(E)-pent-3-enyl]oxan-4-one?
(2S)-2-methoxy-2-[(E)-pent-3-enyl]oxan-4-one has a molecular weight of 198.26 g/mol, XLogP of 2.06, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methoxy-2-[(E)-pent-3-enyl]oxan-4-one is sourced from PubChem (CID 10954527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).