(3S)-3-[(2S,5S)-5-ethenyl-5-methyloxolan-2-yl]butan-2-one

C11H18O2 — CID 102441803

IUPAC(3S)-3-[(2S,5S)-5-ethenyl-5-methyloxolan-2-yl]butan-2-one
SMILESC=C[C@]1(C)CC[C@@H]([C@H](C)C(C)=O)O1
InChIInChI=1S/C11H18O2/c1-5-11(4)7-6-10(13-11)8(2)9(3)12/h5,8,10H,1,6-7H2,2-4H3/t8-,10+,11-/m1/s1
InChIKeyRNEVZQGFNUZDJC-DVVUODLYSA-N
MW182.26 g/mol
LogP2.34
Rot. Bonds3

About (3S)-3-[(2S,5S)-5-ethenyl-5-methyloxolan-2-yl]butan-2-one

(3S)-3-[(2S,5S)-5-ethenyl-5-methyloxolan-2-yl]butan-2-one (PubChem CID 102441803) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is (3S)-3-[(2S,5S)-5-ethenyl-5-methyloxolan-2-yl]butan-2-one.

Molecular Properties

Compound Name(3S)-3-[(2S,5S)-5-ethenyl-5-methyloxolan-2-yl]butan-2-one
PubChem CID102441803
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name(3S)-3-[(2S,5S)-5-ethenyl-5-methyloxolan-2-yl]butan-2-one
SMILESC=C[C@]1(C)CC[C@@H]([C@H](C)C(C)=O)O1
InChIInChI=1S/C11H18O2/c1-5-11(4)7-6-10(13-11)8(2)9(3)12/h5,8,10H,1,6-7H2,2-4H3/t8-,10+,11-/m1/s1
InChIKeyRNEVZQGFNUZDJC-DVVUODLYSA-N
XLogP2.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Lilac aldehyde
CID 155007
Norodovanone
CID 45112410
Davanone
CID 519782
2-Hydroxyisodavanone D
CID 12132773
Hydroxydavanone
CID 5477854
Artemone
CID 182020
trans-Hydroxydavanone
CID 102441806
Davanone D
CID 88556
(E,2S)-2-[(2S,5R)-5-ethenyl-5-methyloxolan-2-yl]-6-methylhept-4-en-3-one
CID 102441804
4-Hepten-3-one, 2-[(2S,5R)-5-ethenyltetrahydro-5-methyl-2-furanyl]-6-hydroxy-6-methyl-, (2R,4E)-
CID 71744967
(E,2R)-2-[(2S,5S)-5-ethenyl-5-methyloxolan-2-yl]-6-hydroxy-6-methylhept-4-en-3-one
CID 163189246
Lilac aldehyde, (2R,2'S,5'S)-
CID 5462398

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(2S,5S)-5-ethenyl-5-methyloxolan-2-yl]butan-2-one?
The IUPAC name of (3S)-3-[(2S,5S)-5-ethenyl-5-methyloxolan-2-yl]butan-2-one (CID 102441803) is (3S)-3-[(2S,5S)-5-ethenyl-5-methyloxolan-2-yl]butan-2-one.
What is the SMILES notation for (3S)-3-[(2S,5S)-5-ethenyl-5-methyloxolan-2-yl]butan-2-one?
The canonical SMILES for (3S)-3-[(2S,5S)-5-ethenyl-5-methyloxolan-2-yl]butan-2-one is C=C[C@]1(C)CC[C@@H]([C@H](C)C(C)=O)O1.
What is the InChIKey of (3S)-3-[(2S,5S)-5-ethenyl-5-methyloxolan-2-yl]butan-2-one?
The InChIKey is RNEVZQGFNUZDJC-DVVUODLYSA-N. The full InChI is InChI=1S/C11H18O2/c1-5-11(4)7-6-10(13-11)8(2)9(3)12/h5,8,10H,1,6-7H2,2-4H3/t8-,10+,11-/m1/s1.
What are the key properties of (3S)-3-[(2S,5S)-5-ethenyl-5-methyloxolan-2-yl]butan-2-one?
(3S)-3-[(2S,5S)-5-ethenyl-5-methyloxolan-2-yl]butan-2-one has a molecular weight of 182.26 g/mol, XLogP of 2.34, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(2S,5S)-5-ethenyl-5-methyloxolan-2-yl]butan-2-one is sourced from PubChem (CID 102441803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).