5-butyl-5-[(3S,4Z)-4-(1-hydroxyethylidene)-3-methyl-5-oxooxolan-3-yl]-3,4-dimethylfuran-2-one

C17H24O5 — CID 139598331

IUPAC5-butyl-5-[(3S,4Z)-4-(1-hydroxyethylidene)-3-methyl-5-oxooxolan-3-yl]-3,4-dimethylfuran-2-one
SMILESCCCCC1([C@]2(C)COC(=O)/C2=C(/C)O)OC(=O)C(C)=C1C
InChIInChI=1S/C17H24O5/c1-6-7-8-17(11(3)10(2)14(19)22-17)16(5)9-21-15(20)13(16)12(4)18/h18H,6-9H2,1-5H3/b13-12+/t16-,17?/m1/s1
InChIKeySVPRXINNTADNTM-OVGKXFBCSA-N
MW308.37 g/mol
LogP3.20
Rot. Bonds4

About 5-butyl-5-[(3S,4Z)-4-(1-hydroxyethylidene)-3-methyl-5-oxooxolan-3-yl]-3,4-dimethylfuran-2-one

5-butyl-5-[(3S,4Z)-4-(1-hydroxyethylidene)-3-methyl-5-oxooxolan-3-yl]-3,4-dimethylfuran-2-one (PubChem CID 139598331) has the molecular formula C17H24O5 and a molecular weight of 308.37 g/mol. Its IUPAC name is 5-butyl-5-[(3S,4Z)-4-(1-hydroxyethylidene)-3-methyl-5-oxooxolan-3-yl]-3,4-dimethylfuran-2-one.

Molecular Properties

Compound Name5-butyl-5-[(3S,4Z)-4-(1-hydroxyethylidene)-3-methyl-5-oxooxolan-3-yl]-3,4-dimethylfuran-2-one
PubChem CID139598331
Molecular FormulaC17H24O5
Molecular Weight308.37 g/mol
Exact Mass308.16
IUPAC Name5-butyl-5-[(3S,4Z)-4-(1-hydroxyethylidene)-3-methyl-5-oxooxolan-3-yl]-3,4-dimethylfuran-2-one
SMILESCCCCC1([C@]2(C)COC(=O)/C2=C(/C)O)OC(=O)C(C)=C1C
InChIInChI=1S/C17H24O5/c1-6-7-8-17(11(3)10(2)14(19)22-17)16(5)9-21-15(20)13(16)12(4)18/h18H,6-9H2,1-5H3/b13-12+/t16-,17?/m1/s1
InChIKeySVPRXINNTADNTM-OVGKXFBCSA-N
XLogP3.20
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.37
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-butyl-5-[(3S,4Z)-4-(1-hydroxyethylidene)-3-methyl-5-oxooxolan-3-yl]-3,4-dimethylfuran-2-one?
The IUPAC name of 5-butyl-5-[(3S,4Z)-4-(1-hydroxyethylidene)-3-methyl-5-oxooxolan-3-yl]-3,4-dimethylfuran-2-one (CID 139598331) is 5-butyl-5-[(3S,4Z)-4-(1-hydroxyethylidene)-3-methyl-5-oxooxolan-3-yl]-3,4-dimethylfuran-2-one.
What is the SMILES notation for 5-butyl-5-[(3S,4Z)-4-(1-hydroxyethylidene)-3-methyl-5-oxooxolan-3-yl]-3,4-dimethylfuran-2-one?
The canonical SMILES for 5-butyl-5-[(3S,4Z)-4-(1-hydroxyethylidene)-3-methyl-5-oxooxolan-3-yl]-3,4-dimethylfuran-2-one is CCCCC1([C@]2(C)COC(=O)/C2=C(/C)O)OC(=O)C(C)=C1C.
What is the InChIKey of 5-butyl-5-[(3S,4Z)-4-(1-hydroxyethylidene)-3-methyl-5-oxooxolan-3-yl]-3,4-dimethylfuran-2-one?
The InChIKey is SVPRXINNTADNTM-OVGKXFBCSA-N. The full InChI is InChI=1S/C17H24O5/c1-6-7-8-17(11(3)10(2)14(19)22-17)16(5)9-21-15(20)13(16)12(4)18/h18H,6-9H2,1-5H3/b13-12+/t16-,17?/m1/s1.
What are the key properties of 5-butyl-5-[(3S,4Z)-4-(1-hydroxyethylidene)-3-methyl-5-oxooxolan-3-yl]-3,4-dimethylfuran-2-one?
5-butyl-5-[(3S,4Z)-4-(1-hydroxyethylidene)-3-methyl-5-oxooxolan-3-yl]-3,4-dimethylfuran-2-one has a molecular weight of 308.37 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-5-[(3S,4Z)-4-(1-hydroxyethylidene)-3-methyl-5-oxooxolan-3-yl]-3,4-dimethylfuran-2-one is sourced from PubChem (CID 139598331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).