propan-2-yl 4-(2,5-dipropoxy-2H-furan-5-yl)butanoate

C17H30O5 — CID 21437427

IUPACpropan-2-yl 4-(2,5-dipropoxy-2H-furan-5-yl)butanoate
SMILESCCCOC1C=CC(CCCC(=O)OC(C)C)(OCCC)O1
InChIInChI=1S/C17H30O5/c1-5-12-19-16-9-11-17(22-16,20-13-6-2)10-7-8-15(18)21-14(3)4/h9,11,14,16H,5-8,10,12-13H2,1-4H3
InChIKeyJECRRYPIALKTPH-UHFFFAOYSA-N
MW314.42 g/mol
LogP3.57
Rot. Bonds11

About propan-2-yl 4-(2,5-dipropoxy-2H-furan-5-yl)butanoate

propan-2-yl 4-(2,5-dipropoxy-2H-furan-5-yl)butanoate (PubChem CID 21437427) has the molecular formula C17H30O5 and a molecular weight of 314.42 g/mol. Its IUPAC name is propan-2-yl 4-(2,5-dipropoxy-2H-furan-5-yl)butanoate.

Molecular Properties

Compound Namepropan-2-yl 4-(2,5-dipropoxy-2H-furan-5-yl)butanoate
PubChem CID21437427
Molecular FormulaC17H30O5
Molecular Weight314.42 g/mol
Exact Mass314.21
IUPAC Namepropan-2-yl 4-(2,5-dipropoxy-2H-furan-5-yl)butanoate
SMILESCCCOC1C=CC(CCCC(=O)OC(C)C)(OCCC)O1
InChIInChI=1S/C17H30O5/c1-5-12-19-16-9-11-17(22-16,20-13-6-2)10-7-8-15(18)21-14(3)4/h9,11,14,16H,5-8,10,12-13H2,1-4H3
InChIKeyJECRRYPIALKTPH-UHFFFAOYSA-N
XLogP3.57
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.42
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_misc_A(5)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Ethyl-(5R,12S)-diacetoxy-(6E,8E,10E,14Z)-eicosatetraenoate
CID 134812176
Ethyl-(5S,12S)-diacetoxy-(6E,8E,10E,14Z)-eicosatetraenoate
CID 134812177
Methyl 4-(2,5-dihydrofuran-2-yl)butanoate
CID 11062832
methyl 4-[(2S)-5-oxo-2H-furan-2-yl]butanoate
CID 134967577
Ethyl 5-(oxan-2-yloxy)hept-6-enoate
CID 138975792
ethyl (E)-9-acetyloxy-5-(oxan-2-yloxy)tetradec-6-enoate
CID 138975794
[(4E,6S)-10-oxo-2-propyl-2,3,6,7,8,9-hexahydrooxecin-6-yl] formate
CID 10633790
methyl 2-tetradeca-1E,-3E-dienyl-1, 3-dioxolane-4-butanoate
CID 14852592
4-[2-[(1E,3E)-tetradeca-1,3-dienyl]-1,3-dioxolan-4-yl]butanoic acid
CID 14852595
(+/-) Methyl 2-undeca-1E,3E-dienyl-1,3-dioxolane-4-butanoate
CID 14852605
4-[2-[(1E,3E)-undeca-1,3-dienyl]-1,3-dioxolan-4-yl]butanoic acid
CID 14852607
4-[3-(1-methoxyethoxymethoxy)tridecyl]-2H-furan-5-one
CID 19019855

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-(2,5-dipropoxy-2H-furan-5-yl)butanoate?
The IUPAC name of propan-2-yl 4-(2,5-dipropoxy-2H-furan-5-yl)butanoate (CID 21437427) is propan-2-yl 4-(2,5-dipropoxy-2H-furan-5-yl)butanoate.
What is the SMILES notation for propan-2-yl 4-(2,5-dipropoxy-2H-furan-5-yl)butanoate?
The canonical SMILES for propan-2-yl 4-(2,5-dipropoxy-2H-furan-5-yl)butanoate is CCCOC1C=CC(CCCC(=O)OC(C)C)(OCCC)O1.
What is the InChIKey of propan-2-yl 4-(2,5-dipropoxy-2H-furan-5-yl)butanoate?
The InChIKey is JECRRYPIALKTPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O5/c1-5-12-19-16-9-11-17(22-16,20-13-6-2)10-7-8-15(18)21-14(3)4/h9,11,14,16H,5-8,10,12-13H2,1-4H3.
What are the key properties of propan-2-yl 4-(2,5-dipropoxy-2H-furan-5-yl)butanoate?
propan-2-yl 4-(2,5-dipropoxy-2H-furan-5-yl)butanoate has a molecular weight of 314.42 g/mol, XLogP of 3.57, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-(2,5-dipropoxy-2H-furan-5-yl)butanoate is sourced from PubChem (CID 21437427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).