methyl 5-butyl-2-oxo-5-prop-2-enylfuran-3-carboxylate

C13H18O4 — CID 11310956

IUPACmethyl 5-butyl-2-oxo-5-prop-2-enylfuran-3-carboxylate
SMILESC=CCC1(CCCC)C=C(C(=O)OC)C(=O)O1
InChIInChI=1S/C13H18O4/c1-4-6-8-13(7-5-2)9-10(11(14)16-3)12(15)17-13/h5,9H,2,4,6-8H2,1,3H3
InChIKeyUCBMOZDRKOFSDN-UHFFFAOYSA-N
MW238.28 g/mol
LogP2.15
Rot. Bonds6

About methyl 5-butyl-2-oxo-5-prop-2-enylfuran-3-carboxylate

methyl 5-butyl-2-oxo-5-prop-2-enylfuran-3-carboxylate (PubChem CID 11310956) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is methyl 5-butyl-2-oxo-5-prop-2-enylfuran-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-butyl-2-oxo-5-prop-2-enylfuran-3-carboxylate
PubChem CID11310956
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Namemethyl 5-butyl-2-oxo-5-prop-2-enylfuran-3-carboxylate
SMILESC=CCC1(CCCC)C=C(C(=O)OC)C(=O)O1
InChIInChI=1S/C13H18O4/c1-4-6-8-13(7-5-2)9-10(11(14)16-3)12(15)17-13/h5,9H,2,4,6-8H2,1,3H3
InChIKeyUCBMOZDRKOFSDN-UHFFFAOYSA-N
XLogP2.15
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

Claviridenone E
CID 11349752
methyl (E,7E)-7-[(2R)-2-acetyloxy-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate
CID 643752
methyl (Z,7E)-7-[(2S)-2-acetyloxy-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate
CID 163193426
methyl (Z,7Z)-7-[(2S)-2-acetyloxy-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate
CID 101013513
methyl (E,7Z)-7-[(2S)-2-acetyloxy-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate
CID 101013520
(+)-Claviridenone G
CID 163184326
methyl (Z,7E)-7-[(2R)-2-acetyloxy-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate
CID 163193425
methyl (E,7E)-7-[(2S)-2-acetyloxy-2-oct-2-enyl-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate
CID 163194028
methyl (Z,7E)-7-[2-acetyloxy-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate
CID 9977588
methyl (E,7Z)-7-[2-acetyloxy-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate
CID 10249698
methyl (E)-3-(2-butyl-4,5,5-trimethylfuran-2-yl)prop-2-enoate
CID 11139626
8-Methyl-1-oxaspiro[4.5]deca-3,7-dien-2-one
CID 10855823

Frequently Asked Questions

What is the IUPAC name of methyl 5-butyl-2-oxo-5-prop-2-enylfuran-3-carboxylate?
The IUPAC name of methyl 5-butyl-2-oxo-5-prop-2-enylfuran-3-carboxylate (CID 11310956) is methyl 5-butyl-2-oxo-5-prop-2-enylfuran-3-carboxylate.
What is the SMILES notation for methyl 5-butyl-2-oxo-5-prop-2-enylfuran-3-carboxylate?
The canonical SMILES for methyl 5-butyl-2-oxo-5-prop-2-enylfuran-3-carboxylate is C=CCC1(CCCC)C=C(C(=O)OC)C(=O)O1.
What is the InChIKey of methyl 5-butyl-2-oxo-5-prop-2-enylfuran-3-carboxylate?
The InChIKey is UCBMOZDRKOFSDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4/c1-4-6-8-13(7-5-2)9-10(11(14)16-3)12(15)17-13/h5,9H,2,4,6-8H2,1,3H3.
What are the key properties of methyl 5-butyl-2-oxo-5-prop-2-enylfuran-3-carboxylate?
methyl 5-butyl-2-oxo-5-prop-2-enylfuran-3-carboxylate has a molecular weight of 238.28 g/mol, XLogP of 2.15, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-butyl-2-oxo-5-prop-2-enylfuran-3-carboxylate is sourced from PubChem (CID 11310956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).