methyl 4-methyl-4-(5-methylfuran-2-yl)pentanoate

C12H18O3 — CID 14357301

IUPACmethyl 4-methyl-4-(5-methylfuran-2-yl)pentanoate
SMILESCOC(=O)CCC(C)(C)c1ccc(C)o1
InChIInChI=1S/C12H18O3/c1-9-5-6-10(15-9)12(2,3)8-7-11(13)14-4/h5-6H,7-8H2,1-4H3
InChIKeyGGXYNZXTVUXBRZ-UHFFFAOYSA-N
MW210.27 g/mol
LogP2.82
Rot. Bonds4

About methyl 4-methyl-4-(5-methylfuran-2-yl)pentanoate

methyl 4-methyl-4-(5-methylfuran-2-yl)pentanoate (PubChem CID 14357301) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is methyl 4-methyl-4-(5-methylfuran-2-yl)pentanoate.

Molecular Properties

Compound Namemethyl 4-methyl-4-(5-methylfuran-2-yl)pentanoate
PubChem CID14357301
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Namemethyl 4-methyl-4-(5-methylfuran-2-yl)pentanoate
SMILESCOC(=O)CCC(C)(C)c1ccc(C)o1
InChIInChI=1S/C12H18O3/c1-9-5-6-10(15-9)12(2,3)8-7-11(13)14-4/h5-6H,7-8H2,1-4H3
InChIKeyGGXYNZXTVUXBRZ-UHFFFAOYSA-N
XLogP2.82
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-methyl-4-(5-methylfuran-2-yl)pentanoic acid
CID 14357302
ethyl 2-[[2-methyl-2-(5-methylfuran-2-yl)propyl]amino]acetate
CID 115257618
tert-butyl 2-[[3-methyl-3-(5-methylfuran-2-yl)butyl]amino]acetate
CID 143958785
3,7-dimethyl-7-(5-methylfuran-2-yl)octa-1,2-dien-4-one
CID 86067925
dimethyl 2-hydroxy-2-(5-methylfuran-2-yl)propanedioate
CID 86118359
4-(methylamino)-N-[2-methyl-2-(5-methylfuran-2-yl)propyl]butanamide
CID 115155862
methyl 3-(5-tert-butylfuran-2-yl)propanoate
CID 100938880
N-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-2-methoxyacetamide
CID 111481021
methyl 4-methyl-4-pyridin-2-ylpentanoate
CID 5323750
2-methyl-2-[[2-methyl-2-(5-methylfuran-2-yl)propyl]amino]propan-1-ol
CID 115133777
methyl 4,4-bis(4-methoxyphenyl)pentanoate
CID 118933680
2-[[2-methyl-2-(5-methylfuran-2-yl)propyl]amino]acetonitrile
CID 115131576

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-4-(5-methylfuran-2-yl)pentanoate?
The IUPAC name of methyl 4-methyl-4-(5-methylfuran-2-yl)pentanoate (CID 14357301) is methyl 4-methyl-4-(5-methylfuran-2-yl)pentanoate.
What is the SMILES notation for methyl 4-methyl-4-(5-methylfuran-2-yl)pentanoate?
The canonical SMILES for methyl 4-methyl-4-(5-methylfuran-2-yl)pentanoate is COC(=O)CCC(C)(C)c1ccc(C)o1.
What is the InChIKey of methyl 4-methyl-4-(5-methylfuran-2-yl)pentanoate?
The InChIKey is GGXYNZXTVUXBRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3/c1-9-5-6-10(15-9)12(2,3)8-7-11(13)14-4/h5-6H,7-8H2,1-4H3.
What are the key properties of methyl 4-methyl-4-(5-methylfuran-2-yl)pentanoate?
methyl 4-methyl-4-(5-methylfuran-2-yl)pentanoate has a molecular weight of 210.27 g/mol, XLogP of 2.82, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-4-(5-methylfuran-2-yl)pentanoate is sourced from PubChem (CID 14357301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).