4-methyl-4-(5-methylfuran-2-yl)pentanoic acid

C11H16O3 — CID 14357302

IUPAC4-methyl-4-(5-methylfuran-2-yl)pentanoic acid
SMILESCc1ccc(C(C)(C)CCC(=O)O)o1
InChIInChI=1S/C11H16O3/c1-8-4-5-9(14-8)11(2,3)7-6-10(12)13/h4-5H,6-7H2,1-3H3,(H,12,13)
InChIKeyHTXJZGBAOMYESZ-UHFFFAOYSA-N
MW196.25 g/mol
LogP2.73
Rot. Bonds4

About 4-methyl-4-(5-methylfuran-2-yl)pentanoic acid

4-methyl-4-(5-methylfuran-2-yl)pentanoic acid (PubChem CID 14357302) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is 4-methyl-4-(5-methylfuran-2-yl)pentanoic acid.

Molecular Properties

Compound Name4-methyl-4-(5-methylfuran-2-yl)pentanoic acid
PubChem CID14357302
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name4-methyl-4-(5-methylfuran-2-yl)pentanoic acid
SMILESCc1ccc(C(C)(C)CCC(=O)O)o1
InChIInChI=1S/C11H16O3/c1-8-4-5-9(14-8)11(2,3)7-6-10(12)13/h4-5H,6-7H2,1-3H3,(H,12,13)
InChIKeyHTXJZGBAOMYESZ-UHFFFAOYSA-N
XLogP2.73
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 4-methyl-4-(5-methylfuran-2-yl)pentanoate
CID 14357301
3,7-dimethyl-7-(5-methylfuran-2-yl)octa-1,2-dien-4-one
CID 86067925
tert-butyl 2-[[3-methyl-3-(5-methylfuran-2-yl)butyl]amino]acetate
CID 143958785
4-(methylamino)-N-[2-methyl-2-(5-methylfuran-2-yl)propyl]butanamide
CID 115155862
2-methyl-1-N-[2-methyl-2-(5-methylfuran-2-yl)propyl]propane-1,2-diamine
CID 115136377
ethyl 2-[[2-methyl-2-(5-methylfuran-2-yl)propyl]amino]acetate
CID 115257618
2-methyl-2-[[2-methyl-2-(5-methylfuran-2-yl)propyl]amino]propan-1-ol
CID 115133777
3-[tert-butyl-[(5-methylfuran-2-yl)methyl]amino]propanoic acid
CID 60833994
5-[(5-methylfuran-2-yl)amino]pentanoic acid
CID 115218913
(4R)-4-(5-methylfuran-2-yl)pentane-1,4-diol
CID 124706814
3-(5-ethylfuran-2-yl)-3-methylbutanoic acid
CID 79830183
2-[[2-methyl-2-(5-methylfuran-2-yl)propyl]amino]acetonitrile
CID 115131576

Frequently Asked Questions

What is the IUPAC name of 4-methyl-4-(5-methylfuran-2-yl)pentanoic acid?
The IUPAC name of 4-methyl-4-(5-methylfuran-2-yl)pentanoic acid (CID 14357302) is 4-methyl-4-(5-methylfuran-2-yl)pentanoic acid.
What is the SMILES notation for 4-methyl-4-(5-methylfuran-2-yl)pentanoic acid?
The canonical SMILES for 4-methyl-4-(5-methylfuran-2-yl)pentanoic acid is Cc1ccc(C(C)(C)CCC(=O)O)o1.
What is the InChIKey of 4-methyl-4-(5-methylfuran-2-yl)pentanoic acid?
The InChIKey is HTXJZGBAOMYESZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3/c1-8-4-5-9(14-8)11(2,3)7-6-10(12)13/h4-5H,6-7H2,1-3H3,(H,12,13).
What are the key properties of 4-methyl-4-(5-methylfuran-2-yl)pentanoic acid?
4-methyl-4-(5-methylfuran-2-yl)pentanoic acid has a molecular weight of 196.25 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4-(5-methylfuran-2-yl)pentanoic acid is sourced from PubChem (CID 14357302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).