(2S,5S)-5-butyl-2-prop-2-enyloxolan-3-one

C11H18O2 — CID 144744568

IUPAC(2S,5S)-5-butyl-2-prop-2-enyloxolan-3-one
SMILESC=CC[C@@H]1O[C@@H](CCCC)CC1=O
InChIInChI=1S/C11H18O2/c1-3-5-7-9-8-10(12)11(13-9)6-4-2/h4,9,11H,2-3,5-8H2,1H3/t9-,11-/m0/s1
InChIKeyHRVUITXVODCDEO-ONGXEEELSA-N
MW182.26 g/mol
LogP2.48
Rot. Bonds5

About (2S,5S)-5-butyl-2-prop-2-enyloxolan-3-one

(2S,5S)-5-butyl-2-prop-2-enyloxolan-3-one (PubChem CID 144744568) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is (2S,5S)-5-butyl-2-prop-2-enyloxolan-3-one.

Molecular Properties

Compound Name(2S,5S)-5-butyl-2-prop-2-enyloxolan-3-one
PubChem CID144744568
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name(2S,5S)-5-butyl-2-prop-2-enyloxolan-3-one
SMILESC=CC[C@@H]1O[C@@H](CCCC)CC1=O
InChIInChI=1S/C11H18O2/c1-3-5-7-9-8-10(12)11(13-9)6-4-2/h4,9,11H,2-3,5-8H2,1H3/t9-,11-/m0/s1
InChIKeyHRVUITXVODCDEO-ONGXEEELSA-N
XLogP2.48
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.48
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

1-(Oxolan-2-yl)pent-4-en-1-one
CID 12704401
(2S,5S)-2-prop-2-enyl-5-propyloxolan-3-one
CID 121242267
(2S,5R)-5-propan-2-yl-2-prop-2-enyloxolan-3-one
CID 10931826
2-Prop-2-enyloxocan-3-one
CID 130030905
5-Pentyl-2-prop-2-enyloxolan-3-one
CID 135023370
5-But-3-enyl-2-prop-2-enyloxolan-3-one
CID 135042230
5-(2-Methylpropyl)-2-prop-2-enyloxolan-3-one
CID 135042256
2-Pent-4-enyloxolan-3-one
CID 145994577
(2S,5R)-5-dec-9-enoyl-2-pentyloxolan-3-one
CID 21592066
(2S,5S)-5-(3-hydroxypropyl)-2-prop-2-enyloxolan-3-one
CID 53475023
4-Methoxydec-9-en-2-one
CID 59791317
4-Methoxydodec-11-en-2-one
CID 59791324

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-5-butyl-2-prop-2-enyloxolan-3-one?
The IUPAC name of (2S,5S)-5-butyl-2-prop-2-enyloxolan-3-one (CID 144744568) is (2S,5S)-5-butyl-2-prop-2-enyloxolan-3-one.
What is the SMILES notation for (2S,5S)-5-butyl-2-prop-2-enyloxolan-3-one?
The canonical SMILES for (2S,5S)-5-butyl-2-prop-2-enyloxolan-3-one is C=CC[C@@H]1O[C@@H](CCCC)CC1=O.
What is the InChIKey of (2S,5S)-5-butyl-2-prop-2-enyloxolan-3-one?
The InChIKey is HRVUITXVODCDEO-ONGXEEELSA-N. The full InChI is InChI=1S/C11H18O2/c1-3-5-7-9-8-10(12)11(13-9)6-4-2/h4,9,11H,2-3,5-8H2,1H3/t9-,11-/m0/s1.
What are the key properties of (2S,5S)-5-butyl-2-prop-2-enyloxolan-3-one?
(2S,5S)-5-butyl-2-prop-2-enyloxolan-3-one has a molecular weight of 182.26 g/mol, XLogP of 2.48, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-5-butyl-2-prop-2-enyloxolan-3-one is sourced from PubChem (CID 144744568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).