(2S)-4-(hydroxymethyl)-2-propyl-2,5-dihydrofuran-3-carboxylic acid

C9H14O4 — CID 154700504

IUPAC(2S)-4-(hydroxymethyl)-2-propyl-2,5-dihydrofuran-3-carboxylic acid
SMILESCCC[C@@H]1OCC(CO)=C1C(=O)O
InChIInChI=1S/C9H14O4/c1-2-3-7-8(9(11)12)6(4-10)5-13-7/h7,10H,2-5H2,1H3,(H,11,12)/t7-/m0/s1
InChIKeyZQVNOVXAPYHZNS-ZETCQYMHSA-N
MW186.21 g/mol
LogP0.56
Rot. Bonds4

About (2S)-4-(hydroxymethyl)-2-propyl-2,5-dihydrofuran-3-carboxylic acid

(2S)-4-(hydroxymethyl)-2-propyl-2,5-dihydrofuran-3-carboxylic acid (PubChem CID 154700504) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is (2S)-4-(hydroxymethyl)-2-propyl-2,5-dihydrofuran-3-carboxylic acid.

Molecular Properties

Compound Name(2S)-4-(hydroxymethyl)-2-propyl-2,5-dihydrofuran-3-carboxylic acid
PubChem CID154700504
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Name(2S)-4-(hydroxymethyl)-2-propyl-2,5-dihydrofuran-3-carboxylic acid
SMILESCCC[C@@H]1OCC(CO)=C1C(=O)O
InChIInChI=1S/C9H14O4/c1-2-3-7-8(9(11)12)6(4-10)5-13-7/h7,10H,2-5H2,1H3,(H,11,12)/t7-/m0/s1
InChIKeyZQVNOVXAPYHZNS-ZETCQYMHSA-N
XLogP0.56
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-Methyl-5-oxo-2-tridecyl-2,5-dihydrofuran-3-carboxylic acid
CID 89841
4-Carboxymethyl-3-methylbut-2-en-1,4-olide
CID 97808
(R)-2-Tridecyl-2,5-dihydro-4-methyl-5-oxo-3-furoic acid
CID 21116528
4-methyl-5-oxo-2-tridecyl-2H-furan-3-carboxylic acid
CID 9927283
4-bromo-5-(dibromomethylidene)-3-[(1R)-1-hydroxybutyl]furan-2-one
CID 21729106
Grifolaone A
CID 139584363
5-Hydroxy-3-(1-hydroxy-2-methylbutyl)-4-methyl-2(5H)-furanone
CID 10013024
5-Hydroxy-3-(1-hydroxy-2-methylpropyl)-4-methyl-2(5H)-furanone
CID 10261838
Striatisporolide A
CID 45359437
(2S)-2,5-Dihydro-3-hydroxy-5-oxo-4-(1-oxobutyl)-2-furanacetic acid
CID 54687841
7-Oxabicyclo(2.2.1)hept-2-ene-2,3-dicarboxylic acid
CID 167844
Methyl 5-hydroxycyclopent-1-ene-1-carboxylate
CID 11607928

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(hydroxymethyl)-2-propyl-2,5-dihydrofuran-3-carboxylic acid?
The IUPAC name of (2S)-4-(hydroxymethyl)-2-propyl-2,5-dihydrofuran-3-carboxylic acid (CID 154700504) is (2S)-4-(hydroxymethyl)-2-propyl-2,5-dihydrofuran-3-carboxylic acid.
What is the SMILES notation for (2S)-4-(hydroxymethyl)-2-propyl-2,5-dihydrofuran-3-carboxylic acid?
The canonical SMILES for (2S)-4-(hydroxymethyl)-2-propyl-2,5-dihydrofuran-3-carboxylic acid is CCC[C@@H]1OCC(CO)=C1C(=O)O.
What is the InChIKey of (2S)-4-(hydroxymethyl)-2-propyl-2,5-dihydrofuran-3-carboxylic acid?
The InChIKey is ZQVNOVXAPYHZNS-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H14O4/c1-2-3-7-8(9(11)12)6(4-10)5-13-7/h7,10H,2-5H2,1H3,(H,11,12)/t7-/m0/s1.
What are the key properties of (2S)-4-(hydroxymethyl)-2-propyl-2,5-dihydrofuran-3-carboxylic acid?
(2S)-4-(hydroxymethyl)-2-propyl-2,5-dihydrofuran-3-carboxylic acid has a molecular weight of 186.21 g/mol, XLogP of 0.56, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(hydroxymethyl)-2-propyl-2,5-dihydrofuran-3-carboxylic acid is sourced from PubChem (CID 154700504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).