butyl 3-[(3R,4S,5R)-5-buta-1,3-dienyl-4-hydroxyoxolan-3-yl]propanoate

C15H24O4 — CID 146682829

IUPACbutyl 3-[(3R,4S,5R)-5-buta-1,3-dienyl-4-hydroxyoxolan-3-yl]propanoate
SMILESC=CC=C[C@H]1OC[C@@H](CCC(=O)OCCCC)[C@@H]1O
InChIInChI=1S/C15H24O4/c1-3-5-7-13-15(17)12(11-19-13)8-9-14(16)18-10-6-4-2/h3,5,7,12-13,15,17H,1,4,6,8-11H2,2H3/t12-,13-,15+/m1/s1
InChIKeyWYYLJWBCCQEOQG-NFAWXSAZSA-N
MW268.35 g/mol
LogP2.23
Rot. Bonds8

About butyl 3-[(3R,4S,5R)-5-buta-1,3-dienyl-4-hydroxyoxolan-3-yl]propanoate

butyl 3-[(3R,4S,5R)-5-buta-1,3-dienyl-4-hydroxyoxolan-3-yl]propanoate (PubChem CID 146682829) has the molecular formula C15H24O4 and a molecular weight of 268.35 g/mol. Its IUPAC name is butyl 3-[(3R,4S,5R)-5-buta-1,3-dienyl-4-hydroxyoxolan-3-yl]propanoate.

Molecular Properties

Compound Namebutyl 3-[(3R,4S,5R)-5-buta-1,3-dienyl-4-hydroxyoxolan-3-yl]propanoate
PubChem CID146682829
Molecular FormulaC15H24O4
Molecular Weight268.35 g/mol
Exact Mass268.17
IUPAC Namebutyl 3-[(3R,4S,5R)-5-buta-1,3-dienyl-4-hydroxyoxolan-3-yl]propanoate
SMILESC=CC=C[C@H]1OC[C@@H](CCC(=O)OCCCC)[C@@H]1O
InChIInChI=1S/C15H24O4/c1-3-5-7-13-15(17)12(11-19-13)8-9-14(16)18-10-6-4-2/h3,5,7,12-13,15,17H,1,4,6,8-11H2,2H3/t12-,13-,15+/m1/s1
InChIKeyWYYLJWBCCQEOQG-NFAWXSAZSA-N
XLogP2.23
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 3-[(3R,4S,5R)-5-buta-1,3-dienyl-4-hydroxyoxolan-3-yl]propanoate?
The IUPAC name of butyl 3-[(3R,4S,5R)-5-buta-1,3-dienyl-4-hydroxyoxolan-3-yl]propanoate (CID 146682829) is butyl 3-[(3R,4S,5R)-5-buta-1,3-dienyl-4-hydroxyoxolan-3-yl]propanoate.
What is the SMILES notation for butyl 3-[(3R,4S,5R)-5-buta-1,3-dienyl-4-hydroxyoxolan-3-yl]propanoate?
The canonical SMILES for butyl 3-[(3R,4S,5R)-5-buta-1,3-dienyl-4-hydroxyoxolan-3-yl]propanoate is C=CC=C[C@H]1OC[C@@H](CCC(=O)OCCCC)[C@@H]1O.
What is the InChIKey of butyl 3-[(3R,4S,5R)-5-buta-1,3-dienyl-4-hydroxyoxolan-3-yl]propanoate?
The InChIKey is WYYLJWBCCQEOQG-NFAWXSAZSA-N. The full InChI is InChI=1S/C15H24O4/c1-3-5-7-13-15(17)12(11-19-13)8-9-14(16)18-10-6-4-2/h3,5,7,12-13,15,17H,1,4,6,8-11H2,2H3/t12-,13-,15+/m1/s1.
What are the key properties of butyl 3-[(3R,4S,5R)-5-buta-1,3-dienyl-4-hydroxyoxolan-3-yl]propanoate?
butyl 3-[(3R,4S,5R)-5-buta-1,3-dienyl-4-hydroxyoxolan-3-yl]propanoate has a molecular weight of 268.35 g/mol, XLogP of 2.23, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-[(3R,4S,5R)-5-buta-1,3-dienyl-4-hydroxyoxolan-3-yl]propanoate is sourced from PubChem (CID 146682829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).