dipropan-2-yl 2-chloropropanedioate

C9H15ClO4 — CID 7019536

IUPACdipropan-2-yl 2-chloropropanedioate
SMILESCC(C)OC(=O)C(Cl)C(=O)OC(C)C
InChIInChI=1S/C9H15ClO4/c1-5(2)13-8(11)7(10)9(12)14-6(3)4/h5-7H,1-4H3
InChIKeyKQGSTSBVCSPBCN-UHFFFAOYSA-N
MW222.67 g/mol
LogP1.50
Rot. Bonds4

About dipropan-2-yl 2-chloropropanedioate

dipropan-2-yl 2-chloropropanedioate (PubChem CID 7019536) has the molecular formula C9H15ClO4 and a molecular weight of 222.67 g/mol. Its IUPAC name is dipropan-2-yl 2-chloropropanedioate.

Molecular Properties

Compound Namedipropan-2-yl 2-chloropropanedioate
PubChem CID7019536
Molecular FormulaC9H15ClO4
Molecular Weight222.67 g/mol
Exact Mass222.07
IUPAC Namedipropan-2-yl 2-chloropropanedioate
SMILESCC(C)OC(=O)C(Cl)C(=O)OC(C)C
InChIInChI=1S/C9H15ClO4/c1-5(2)13-8(11)7(10)9(12)14-6(3)4/h5-7H,1-4H3
InChIKeyKQGSTSBVCSPBCN-UHFFFAOYSA-N
XLogP1.50
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.67
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dipropan-2-yl 2-chloropropanedioate?
The IUPAC name of dipropan-2-yl 2-chloropropanedioate (CID 7019536) is dipropan-2-yl 2-chloropropanedioate.
What is the SMILES notation for dipropan-2-yl 2-chloropropanedioate?
The canonical SMILES for dipropan-2-yl 2-chloropropanedioate is CC(C)OC(=O)C(Cl)C(=O)OC(C)C.
What is the InChIKey of dipropan-2-yl 2-chloropropanedioate?
The InChIKey is KQGSTSBVCSPBCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15ClO4/c1-5(2)13-8(11)7(10)9(12)14-6(3)4/h5-7H,1-4H3.
What are the key properties of dipropan-2-yl 2-chloropropanedioate?
dipropan-2-yl 2-chloropropanedioate has a molecular weight of 222.67 g/mol, XLogP of 1.50, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dipropan-2-yl 2-chloropropanedioate is sourced from PubChem (CID 7019536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).