2-(furan-3-ylmethyl)-3-hydroxy-4,4-dimethylpentanoic acid

C12H18O4 — CID 66735630

IUPAC2-(furan-3-ylmethyl)-3-hydroxy-4,4-dimethylpentanoic acid
SMILESCC(C)(C)C(O)C(Cc1ccoc1)C(=O)O
InChIInChI=1S/C12H18O4/c1-12(2,3)10(13)9(11(14)15)6-8-4-5-16-7-8/h4-5,7,9-10,13H,6H2,1-3H3,(H,14,15)
InChIKeyJYTXKUQKSYCRAS-UHFFFAOYSA-N
MW226.27 g/mol
LogP1.93
Rot. Bonds4

About 2-(furan-3-ylmethyl)-3-hydroxy-4,4-dimethylpentanoic acid

2-(furan-3-ylmethyl)-3-hydroxy-4,4-dimethylpentanoic acid (PubChem CID 66735630) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is 2-(furan-3-ylmethyl)-3-hydroxy-4,4-dimethylpentanoic acid.

Molecular Properties

Compound Name2-(furan-3-ylmethyl)-3-hydroxy-4,4-dimethylpentanoic acid
PubChem CID66735630
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name2-(furan-3-ylmethyl)-3-hydroxy-4,4-dimethylpentanoic acid
SMILESCC(C)(C)C(O)C(Cc1ccoc1)C(=O)O
InChIInChI=1S/C12H18O4/c1-12(2,3)10(13)9(11(14)15)6-8-4-5-16-7-8/h4-5,7,9-10,13H,6H2,1-3H3,(H,14,15)
InChIKeyJYTXKUQKSYCRAS-UHFFFAOYSA-N
XLogP1.93
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(furan-3-ylmethyl)-3-methylbutanoic acid
CID 83173003
1-(furan-3-yl)butan-2-ol
CID 83171486
2-(furan-3-ylmethyl)pentanoic acid
CID 12573303
4-(furan-3-yl)-3-methylbutan-2-ol
CID 83182885
2-(furan-3-ylmethylamino)-2-methylpropanoic acid
CID 83171452
2-[furan-3-ylmethyl(methyl)amino]-2-methylpropanoic acid
CID 61426806
2-[(4-chlorophenyl)methyl]-3-(furan-3-yl)propanoic acid
CID 83173129
N-(furan-3-ylmethyl)-N,3,3-trimethylbutanamide
CID 110868951
1,2-bis(furan-3-yl)ethanol
CID 83172033
4-[furan-3-ylmethyl(methyl)amino]-2,3-dimethyl-4-oxobutanoic acid
CID 103498062
1-(furan-3-yl)-3-methoxy-4-methylpentan-2-ol
CID 116711977
acetic acid;3-(chloromethyl)furan
CID 174487310

Frequently Asked Questions

What is the IUPAC name of 2-(furan-3-ylmethyl)-3-hydroxy-4,4-dimethylpentanoic acid?
The IUPAC name of 2-(furan-3-ylmethyl)-3-hydroxy-4,4-dimethylpentanoic acid (CID 66735630) is 2-(furan-3-ylmethyl)-3-hydroxy-4,4-dimethylpentanoic acid.
What is the SMILES notation for 2-(furan-3-ylmethyl)-3-hydroxy-4,4-dimethylpentanoic acid?
The canonical SMILES for 2-(furan-3-ylmethyl)-3-hydroxy-4,4-dimethylpentanoic acid is CC(C)(C)C(O)C(Cc1ccoc1)C(=O)O.
What is the InChIKey of 2-(furan-3-ylmethyl)-3-hydroxy-4,4-dimethylpentanoic acid?
The InChIKey is JYTXKUQKSYCRAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4/c1-12(2,3)10(13)9(11(14)15)6-8-4-5-16-7-8/h4-5,7,9-10,13H,6H2,1-3H3,(H,14,15).
What are the key properties of 2-(furan-3-ylmethyl)-3-hydroxy-4,4-dimethylpentanoic acid?
2-(furan-3-ylmethyl)-3-hydroxy-4,4-dimethylpentanoic acid has a molecular weight of 226.27 g/mol, XLogP of 1.93, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(furan-3-ylmethyl)-3-hydroxy-4,4-dimethylpentanoic acid is sourced from PubChem (CID 66735630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).