5,5-dibutoxy-3-butylfuran-2-one

C16H28O4 — CID 10469128

IUPAC5,5-dibutoxy-3-butylfuran-2-one
SMILESCCCCOC1(OCCCC)C=C(CCCC)C(=O)O1
InChIInChI=1S/C16H28O4/c1-4-7-10-14-13-16(20-15(14)17,18-11-8-5-2)19-12-9-6-3/h13H,4-12H2,1-3H3
InChIKeyCVWYWTRVDHXFED-UHFFFAOYSA-N
MW284.40 g/mol
LogP3.95
Rot. Bonds11

About 5,5-dibutoxy-3-butylfuran-2-one

5,5-dibutoxy-3-butylfuran-2-one (PubChem CID 10469128) has the molecular formula C16H28O4 and a molecular weight of 284.40 g/mol. Its IUPAC name is 5,5-dibutoxy-3-butylfuran-2-one.

Molecular Properties

Compound Name5,5-dibutoxy-3-butylfuran-2-one
PubChem CID10469128
Molecular FormulaC16H28O4
Molecular Weight284.40 g/mol
Exact Mass284.20
IUPAC Name5,5-dibutoxy-3-butylfuran-2-one
SMILESCCCCOC1(OCCCC)C=C(CCCC)C(=O)O1
InChIInChI=1S/C16H28O4/c1-4-7-10-14-13-16(20-15(14)17,18-11-8-5-2)19-12-9-6-3/h13H,4-12H2,1-3H3
InChIKeyCVWYWTRVDHXFED-UHFFFAOYSA-N
XLogP3.95
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

Geranyl hexanoate
CID 5365992
Hexanoic acid, 3,7-dimethyl-2,6-octadienyl ester, (Z)-
CID 12571389
16-Oxosarcoglaucol Acetate
CID 11384096
3-butyl-2(5H)-furanone
CID 11768654
Caucanolide A
CID 11624964
Caucanolide D
CID 11653667
Farnesyl hexanoate, (E,E)-
CID 5352772
2-[2-[(2S)-2-[(E)-3-[(2R)-2-methoxy-4-methyl-5-oxofuran-2-yl]-2-methylprop-2-enyl]-5-oxo-2H-furan-4-yl]ethyl]-3-methylbut-2-enal
CID 162847286
Neryl hexanoate
CID 24837
methyl (6E,10Z,14E,15aS)-3,6,14-trimethyl-2,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-10-carboxylate
CID 10359306
methyl (6E,10Z,14E,15aS)-3,6,14-trimethyl-2-oxo-5,8,9,12,13,15a-hexahydro-4H-cyclotetradeca[b]furan-10-carboxylate
CID 11110711
(2R)-4-butyl-2-methyl-2H-furan-5-one
CID 13548531

Frequently Asked Questions

What is the IUPAC name of 5,5-dibutoxy-3-butylfuran-2-one?
The IUPAC name of 5,5-dibutoxy-3-butylfuran-2-one (CID 10469128) is 5,5-dibutoxy-3-butylfuran-2-one.
What is the SMILES notation for 5,5-dibutoxy-3-butylfuran-2-one?
The canonical SMILES for 5,5-dibutoxy-3-butylfuran-2-one is CCCCOC1(OCCCC)C=C(CCCC)C(=O)O1.
What is the InChIKey of 5,5-dibutoxy-3-butylfuran-2-one?
The InChIKey is CVWYWTRVDHXFED-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O4/c1-4-7-10-14-13-16(20-15(14)17,18-11-8-5-2)19-12-9-6-3/h13H,4-12H2,1-3H3.
What are the key properties of 5,5-dibutoxy-3-butylfuran-2-one?
5,5-dibutoxy-3-butylfuran-2-one has a molecular weight of 284.40 g/mol, XLogP of 3.95, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dibutoxy-3-butylfuran-2-one is sourced from PubChem (CID 10469128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).