1,2-dichloropropane;2-methyloxirane;propanoic acid

C9H18Cl2O3 — CID 88783469

IUPAC1,2-dichloropropane;2-methyloxirane;propanoic acid
SMILESCC(Cl)CCl.CC1CO1.CCC(=O)O
InChIInChI=1S/C3H6Cl2.C3H6O2.C3H6O/c1-3(5)2-4;1-2-3(4)5;1-3-2-4-3/h3H,2H2,1H3;2H2,1H3,(H,4,5);3H,2H2,1H3
InChIKeyYYKASPAUCKIUTR-UHFFFAOYSA-N
MW245.15 g/mol
LogP2.74
Rot. Bonds2

About 1,2-dichloropropane;2-methyloxirane;propanoic acid

1,2-dichloropropane;2-methyloxirane;propanoic acid (PubChem CID 88783469) has the molecular formula C9H18Cl2O3 and a molecular weight of 245.15 g/mol. Its IUPAC name is 1,2-dichloropropane;2-methyloxirane;propanoic acid.

Molecular Properties

Compound Name1,2-dichloropropane;2-methyloxirane;propanoic acid
PubChem CID88783469
Molecular FormulaC9H18Cl2O3
Molecular Weight245.15 g/mol
Exact Mass244.06
IUPAC Name1,2-dichloropropane;2-methyloxirane;propanoic acid
SMILESCC(Cl)CCl.CC1CO1.CCC(=O)O
InChIInChI=1S/C3H6Cl2.C3H6O2.C3H6O/c1-3(5)2-4;1-2-3(4)5;1-3-2-4-3/h3H,2H2,1H3;2H2,1H3,(H,4,5);3H,2H2,1H3
InChIKeyYYKASPAUCKIUTR-UHFFFAOYSA-N
XLogP2.74
TPSA49.83 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.15
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,2-dichloropropane;2-methyloxirane;propanoic acid?
The IUPAC name of 1,2-dichloropropane;2-methyloxirane;propanoic acid (CID 88783469) is 1,2-dichloropropane;2-methyloxirane;propanoic acid.
What is the SMILES notation for 1,2-dichloropropane;2-methyloxirane;propanoic acid?
The canonical SMILES for 1,2-dichloropropane;2-methyloxirane;propanoic acid is CC(Cl)CCl.CC1CO1.CCC(=O)O.
What is the InChIKey of 1,2-dichloropropane;2-methyloxirane;propanoic acid?
The InChIKey is YYKASPAUCKIUTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6Cl2.C3H6O2.C3H6O/c1-3(5)2-4;1-2-3(4)5;1-3-2-4-3/h3H,2H2,1H3;2H2,1H3,(H,4,5);3H,2H2,1H3.
What are the key properties of 1,2-dichloropropane;2-methyloxirane;propanoic acid?
1,2-dichloropropane;2-methyloxirane;propanoic acid has a molecular weight of 245.15 g/mol, XLogP of 2.74, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dichloropropane;2-methyloxirane;propanoic acid is sourced from PubChem (CID 88783469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).