methyl 4-[(2S)-5-oxo-2H-furan-2-yl]butanoate

C9H12O4 — CID 134967577

IUPACmethyl 4-[(2S)-5-oxo-2H-furan-2-yl]butanoate
SMILESCOC(=O)CCC[C@H]1C=CC(=O)O1
InChIInChI=1S/C9H12O4/c1-12-8(10)4-2-3-7-5-6-9(11)13-7/h5-7H,2-4H2,1H3/t7-/m0/s1
InChIKeyBXQPCFJCJCGWRT-ZETCQYMHSA-N
MW184.19 g/mol
LogP0.81
Rot. Bonds4

About methyl 4-[(2S)-5-oxo-2H-furan-2-yl]butanoate

methyl 4-[(2S)-5-oxo-2H-furan-2-yl]butanoate (PubChem CID 134967577) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is methyl 4-[(2S)-5-oxo-2H-furan-2-yl]butanoate.

Molecular Properties

Compound Namemethyl 4-[(2S)-5-oxo-2H-furan-2-yl]butanoate
PubChem CID134967577
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Namemethyl 4-[(2S)-5-oxo-2H-furan-2-yl]butanoate
SMILESCOC(=O)CCC[C@H]1C=CC(=O)O1
InChIInChI=1S/C9H12O4/c1-12-8(10)4-2-3-7-5-6-9(11)13-7/h5-7H,2-4H2,1H3/t7-/m0/s1
InChIKeyBXQPCFJCJCGWRT-ZETCQYMHSA-N
XLogP0.81
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3Z)-6-ethenyl-3-ethylideneoxan-2-one
CID 5774192
(2R)-4-butyl-2-methyl-2H-furan-5-one
CID 13548531
Aspilactonol A
CID 139586154
2-Ethyliden-6-hepten-5-olid
CID 328800
3-butyl-5-methyl-2(5H)-furanone
CID 13548530
3-Ethylidene-6-(propen-1-yl)tetrahydro-2H-pyran-2-one
CID 72771112
(2S)-4-butyl-2-methyl-2H-furan-5-one
CID 11105576
(3E)-6-ethenyl-3-ethylideneoxan-2-one
CID 6367447
Methyl 5-acetyloxyhept-6-enoate
CID 12813429
(4-Oxocyclohept-2-en-1-yl) acetate
CID 14379679
Methyl 4-(2,5-dihydrofuran-2-yl)butanoate
CID 11062832
2-methyl-4-pent-4-enyl-2H-furan-5-one
CID 15025012

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2S)-5-oxo-2H-furan-2-yl]butanoate?
The IUPAC name of methyl 4-[(2S)-5-oxo-2H-furan-2-yl]butanoate (CID 134967577) is methyl 4-[(2S)-5-oxo-2H-furan-2-yl]butanoate.
What is the SMILES notation for methyl 4-[(2S)-5-oxo-2H-furan-2-yl]butanoate?
The canonical SMILES for methyl 4-[(2S)-5-oxo-2H-furan-2-yl]butanoate is COC(=O)CCC[C@H]1C=CC(=O)O1.
What is the InChIKey of methyl 4-[(2S)-5-oxo-2H-furan-2-yl]butanoate?
The InChIKey is BXQPCFJCJCGWRT-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H12O4/c1-12-8(10)4-2-3-7-5-6-9(11)13-7/h5-7H,2-4H2,1H3/t7-/m0/s1.
What are the key properties of methyl 4-[(2S)-5-oxo-2H-furan-2-yl]butanoate?
methyl 4-[(2S)-5-oxo-2H-furan-2-yl]butanoate has a molecular weight of 184.19 g/mol, XLogP of 0.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2S)-5-oxo-2H-furan-2-yl]butanoate is sourced from PubChem (CID 134967577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).