methyl 5-(1-hydroxy-4-methylpentyl)furan-2-carboxylate

C12H18O4 — CID 106947046

IUPACmethyl 5-(1-hydroxy-4-methylpentyl)furan-2-carboxylate
SMILESCOC(=O)c1ccc(C(O)CCC(C)C)o1
InChIInChI=1S/C12H18O4/c1-8(2)4-5-9(13)10-6-7-11(16-10)12(14)15-3/h6-9,13H,4-5H2,1-3H3
InChIKeyQMYTWDLKUUNTBQ-UHFFFAOYSA-N
MW226.27 g/mol
LogP2.54
Rot. Bonds5

About methyl 5-(1-hydroxy-4-methylpentyl)furan-2-carboxylate

methyl 5-(1-hydroxy-4-methylpentyl)furan-2-carboxylate (PubChem CID 106947046) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is methyl 5-(1-hydroxy-4-methylpentyl)furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(1-hydroxy-4-methylpentyl)furan-2-carboxylate
PubChem CID106947046
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Namemethyl 5-(1-hydroxy-4-methylpentyl)furan-2-carboxylate
SMILESCOC(=O)c1ccc(C(O)CCC(C)C)o1
InChIInChI=1S/C12H18O4/c1-8(2)4-5-9(13)10-6-7-11(16-10)12(14)15-3/h6-9,13H,4-5H2,1-3H3
InChIKeyQMYTWDLKUUNTBQ-UHFFFAOYSA-N
XLogP2.54
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 5-[(1R)-1-hydroxypropyl]furan-2-carboxylate
CID 82758761
methyl 5-[1-hydroxy-3-(4-methoxyphenyl)propyl]furan-2-carboxylate
CID 106947014
methyl 5-[2-(4-bromophenyl)-1-hydroxyethyl]furan-2-carboxylate
CID 106946976
methyl 5-[1-hydroxy-3-(2-methylphenyl)propyl]furan-2-carboxylate
CID 106947102
methyl 5-(1-chloroethyl)furan-2-carboxylate
CID 43810601
methyl 5-[2-(3,4-dimethylphenyl)-1-hydroxyethyl]furan-2-carboxylate
CID 106947028
[(1S)-1-(5-methoxycarbonylfuran-2-yl)ethyl]-trimethylazanium
CID 919267
methyl 5-(1-propylsulfanylethyl)furan-2-carboxylate
CID 79083901
methyl 5-[2-(3-bromophenyl)-1-hydroxyethyl]furan-2-carboxylate
CID 106947176
methyl 5-[1-(1-hydroxypentan-3-ylamino)ethyl]furan-2-carboxylate
CID 103267752
methyl 5-[1-(2,2-difluoroethoxy)ethyl]furan-2-carboxylate
CID 82003998
methyl 5-(1-butylsulfanylethyl)furan-2-carboxylate
CID 112726651

Frequently Asked Questions

What is the IUPAC name of methyl 5-(1-hydroxy-4-methylpentyl)furan-2-carboxylate?
The IUPAC name of methyl 5-(1-hydroxy-4-methylpentyl)furan-2-carboxylate (CID 106947046) is methyl 5-(1-hydroxy-4-methylpentyl)furan-2-carboxylate.
What is the SMILES notation for methyl 5-(1-hydroxy-4-methylpentyl)furan-2-carboxylate?
The canonical SMILES for methyl 5-(1-hydroxy-4-methylpentyl)furan-2-carboxylate is COC(=O)c1ccc(C(O)CCC(C)C)o1.
What is the InChIKey of methyl 5-(1-hydroxy-4-methylpentyl)furan-2-carboxylate?
The InChIKey is QMYTWDLKUUNTBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4/c1-8(2)4-5-9(13)10-6-7-11(16-10)12(14)15-3/h6-9,13H,4-5H2,1-3H3.
What are the key properties of methyl 5-(1-hydroxy-4-methylpentyl)furan-2-carboxylate?
methyl 5-(1-hydroxy-4-methylpentyl)furan-2-carboxylate has a molecular weight of 226.27 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(1-hydroxy-4-methylpentyl)furan-2-carboxylate is sourced from PubChem (CID 106947046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).