(4S,5S)-5-but-3-enyl-4-[(1S)-1-hydroxypent-4-enyl]oxolan-2-one

C13H20O3 — CID 12000592

IUPAC(4S,5S)-5-but-3-enyl-4-[(1S)-1-hydroxypent-4-enyl]oxolan-2-one
SMILESC=CCC[C@@H]1OC(=O)C[C@H]1[C@@H](O)CCC=C
InChIInChI=1S/C13H20O3/c1-3-5-7-11(14)10-9-13(15)16-12(10)8-6-4-2/h3-4,10-12,14H,1-2,5-9H2/t10-,11-,12-/m0/s1
InChIKeyDKZMMQNVINZDNC-SRVKXCTJSA-N
MW224.30 g/mol
LogP2.21
Rot. Bonds7

About (4S,5S)-5-but-3-enyl-4-[(1S)-1-hydroxypent-4-enyl]oxolan-2-one

(4S,5S)-5-but-3-enyl-4-[(1S)-1-hydroxypent-4-enyl]oxolan-2-one (PubChem CID 12000592) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is (4S,5S)-5-but-3-enyl-4-[(1S)-1-hydroxypent-4-enyl]oxolan-2-one.

Molecular Properties

Compound Name(4S,5S)-5-but-3-enyl-4-[(1S)-1-hydroxypent-4-enyl]oxolan-2-one
PubChem CID12000592
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Name(4S,5S)-5-but-3-enyl-4-[(1S)-1-hydroxypent-4-enyl]oxolan-2-one
SMILESC=CCC[C@@H]1OC(=O)C[C@H]1[C@@H](O)CCC=C
InChIInChI=1S/C13H20O3/c1-3-5-7-11(14)10-9-13(15)16-12(10)8-6-4-2/h3-4,10-12,14H,1-2,5-9H2/t10-,11-,12-/m0/s1
InChIKeyDKZMMQNVINZDNC-SRVKXCTJSA-N
XLogP2.21
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Rubrenolide
CID 10881073
(3R)-3-[(2S,5R)-5-ethenyl-5-methyloxolan-2-yl]butanoic acid
CID 162966177
(4R,5R)-4-ethenyl-5-nonyloxolan-2-one
CID 102462794
5-(but-3-en-1-yl)-3-propyldihydrofuran-2(3H)-one
CID 139586521
(3R,4R,5S)-3-dodec-11-enyl-4-hydroxy-5-methyloxolan-2-one
CID 163010343
5-Dec-9-enyl-3-(2,3-dihydroxypropyl)oxolan-2-one
CID 12315099
(2R)-2-[(1R,2S)-2-hydroxycyclopentyl]pent-4-enoic acid
CID 444638
(2S)-2-methyl-6-[(2S,3S,5S)-3-methyl-5-prop-2-enyloxolan-2-yl]hexanoic acid
CID 11161135
ethyl 2-[(1R,2R)-2-hydroxy-3,3-bis(prop-2-enyl)cyclobutyl]acetate
CID 21582741
5-But-3-enyl-4-(1-hydroxypent-4-enyl)oxolan-2-one
CID 73174446
4-Methyl-2-(8-nonenyl)gamma-butyrolactone
CID 86109067
(2R)-2-methyl-6-[(2S,3S,5S)-3-methyl-5-prop-2-enyloxolan-2-yl]hexanoic acid
CID 135041240

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-5-but-3-enyl-4-[(1S)-1-hydroxypent-4-enyl]oxolan-2-one?
The IUPAC name of (4S,5S)-5-but-3-enyl-4-[(1S)-1-hydroxypent-4-enyl]oxolan-2-one (CID 12000592) is (4S,5S)-5-but-3-enyl-4-[(1S)-1-hydroxypent-4-enyl]oxolan-2-one.
What is the SMILES notation for (4S,5S)-5-but-3-enyl-4-[(1S)-1-hydroxypent-4-enyl]oxolan-2-one?
The canonical SMILES for (4S,5S)-5-but-3-enyl-4-[(1S)-1-hydroxypent-4-enyl]oxolan-2-one is C=CCC[C@@H]1OC(=O)C[C@H]1[C@@H](O)CCC=C.
What is the InChIKey of (4S,5S)-5-but-3-enyl-4-[(1S)-1-hydroxypent-4-enyl]oxolan-2-one?
The InChIKey is DKZMMQNVINZDNC-SRVKXCTJSA-N. The full InChI is InChI=1S/C13H20O3/c1-3-5-7-11(14)10-9-13(15)16-12(10)8-6-4-2/h3-4,10-12,14H,1-2,5-9H2/t10-,11-,12-/m0/s1.
What are the key properties of (4S,5S)-5-but-3-enyl-4-[(1S)-1-hydroxypent-4-enyl]oxolan-2-one?
(4S,5S)-5-but-3-enyl-4-[(1S)-1-hydroxypent-4-enyl]oxolan-2-one has a molecular weight of 224.30 g/mol, XLogP of 2.21, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-5-but-3-enyl-4-[(1S)-1-hydroxypent-4-enyl]oxolan-2-one is sourced from PubChem (CID 12000592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).