2-chloro-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2-methylpropanoic acid

C9H15ClO5 — CID 175078711

IUPAC2-chloro-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2-methylpropanoic acid
SMILESCC1(C)OC[C@H](C(O)C(C)(Cl)C(=O)O)O1
InChIInChI=1S/C9H15ClO5/c1-8(2)14-4-5(15-8)6(11)9(3,10)7(12)13/h5-6,11H,4H2,1-3H3,(H,12,13)/t5-,6?,9?/m1/s1
InChIKeyNXDIQHZHCNIHBG-ZZCQVLGYSA-N
MW238.67 g/mol
LogP0.58
Rot. Bonds3

About 2-chloro-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2-methylpropanoic acid

2-chloro-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2-methylpropanoic acid (PubChem CID 175078711) has the molecular formula C9H15ClO5 and a molecular weight of 238.67 g/mol. Its IUPAC name is 2-chloro-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2-methylpropanoic acid.

Molecular Properties

Compound Name2-chloro-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2-methylpropanoic acid
PubChem CID175078711
Molecular FormulaC9H15ClO5
Molecular Weight238.67 g/mol
Exact Mass238.06
IUPAC Name2-chloro-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2-methylpropanoic acid
SMILESCC1(C)OC[C@H](C(O)C(C)(Cl)C(=O)O)O1
InChIInChI=1S/C9H15ClO5/c1-8(2)14-4-5(15-8)6(11)9(3,10)7(12)13/h5-6,11H,4H2,1-3H3,(H,12,13)/t5-,6?,9?/m1/s1
InChIKeyNXDIQHZHCNIHBG-ZZCQVLGYSA-N
XLogP0.58
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.67
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2-methylpropanoic acid?
The IUPAC name of 2-chloro-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2-methylpropanoic acid (CID 175078711) is 2-chloro-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2-methylpropanoic acid.
What is the SMILES notation for 2-chloro-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2-methylpropanoic acid?
The canonical SMILES for 2-chloro-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2-methylpropanoic acid is CC1(C)OC[C@H](C(O)C(C)(Cl)C(=O)O)O1.
What is the InChIKey of 2-chloro-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2-methylpropanoic acid?
The InChIKey is NXDIQHZHCNIHBG-ZZCQVLGYSA-N. The full InChI is InChI=1S/C9H15ClO5/c1-8(2)14-4-5(15-8)6(11)9(3,10)7(12)13/h5-6,11H,4H2,1-3H3,(H,12,13)/t5-,6?,9?/m1/s1.
What are the key properties of 2-chloro-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2-methylpropanoic acid?
2-chloro-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2-methylpropanoic acid has a molecular weight of 238.67 g/mol, XLogP of 0.58, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2-methylpropanoic acid is sourced from PubChem (CID 175078711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).