1-chloropentane-2,4-dione;2-methylpropyl 4-chloro-3-oxobutanoate

C13H20Cl2O5 — CID 159836440

IUPAC1-chloropentane-2,4-dione;2-methylpropyl 4-chloro-3-oxobutanoate
SMILESCC(=O)CC(=O)CCl.CC(C)COC(=O)CC(=O)CCl
InChIInChI=1S/C8H13ClO3.C5H7ClO2/c1-6(2)5-12-8(11)3-7(10)4-9;1-4(7)2-5(8)3-6/h6H,3-5H2,1-2H3;2-3H2,1H3
InChIKeyNODDQOGTWIMLNC-UHFFFAOYSA-N
MW327.20 g/mol
LogP2.16
Rot. Bonds8

About 1-chloropentane-2,4-dione;2-methylpropyl 4-chloro-3-oxobutanoate

1-chloropentane-2,4-dione;2-methylpropyl 4-chloro-3-oxobutanoate (PubChem CID 159836440) has the molecular formula C13H20Cl2O5 and a molecular weight of 327.20 g/mol. Its IUPAC name is 1-chloropentane-2,4-dione;2-methylpropyl 4-chloro-3-oxobutanoate.

Molecular Properties

Compound Name1-chloropentane-2,4-dione;2-methylpropyl 4-chloro-3-oxobutanoate
PubChem CID159836440
Molecular FormulaC13H20Cl2O5
Molecular Weight327.20 g/mol
Exact Mass326.07
IUPAC Name1-chloropentane-2,4-dione;2-methylpropyl 4-chloro-3-oxobutanoate
SMILESCC(=O)CC(=O)CCl.CC(C)COC(=O)CC(=O)CCl
InChIInChI=1S/C8H13ClO3.C5H7ClO2/c1-6(2)5-12-8(11)3-7(10)4-9;1-4(7)2-5(8)3-6/h6H,3-5H2,1-2H3;2-3H2,1H3
InChIKeyNODDQOGTWIMLNC-UHFFFAOYSA-N
XLogP2.16
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.20
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methylpropyl 4-acetyloxy-3-oxobutanoate
CID 139980601
dichloromethane;2-methylpropyl acetate
CID 174845885
2-methylpropyl 3-oxohexanoate
CID 162232006
2-methylpropyl acetate;hydrate
CID 86585368
bis(2-methylpropyl) 2-propan-2-ylidenebutanedioate
CID 54129822
1-O-[2-[2-[3-(2-methylpropoxy)-3-oxopropanoyl]oxyethoxy]ethyl] 3-O-(2-methylpropyl) propanedioate
CID 118298690
2-methylpropyl 4-butan-2-ylsulfanyl-3-oxobutanoate
CID 88783131
1,3-bis(3-oxobutanoyloxy)propan-2-yl 3-methylbutanoate
CID 122551542
butan-2-yl 4-chloro-3-oxobutanoate
CID 21149625
ethyl 4-chloro-3-oxobutanoate;methanesulfonic acid
CID 172837114
ethyl 4-chloro-3-hydroxybutanoate;ethyl 4-chloro-3-oxobutanoate
CID 87378301
2,2-dimethoxyethyl 3-oxobutanoate
CID 158140754

Frequently Asked Questions

What is the IUPAC name of 1-chloropentane-2,4-dione;2-methylpropyl 4-chloro-3-oxobutanoate?
The IUPAC name of 1-chloropentane-2,4-dione;2-methylpropyl 4-chloro-3-oxobutanoate (CID 159836440) is 1-chloropentane-2,4-dione;2-methylpropyl 4-chloro-3-oxobutanoate.
What is the SMILES notation for 1-chloropentane-2,4-dione;2-methylpropyl 4-chloro-3-oxobutanoate?
The canonical SMILES for 1-chloropentane-2,4-dione;2-methylpropyl 4-chloro-3-oxobutanoate is CC(=O)CC(=O)CCl.CC(C)COC(=O)CC(=O)CCl.
What is the InChIKey of 1-chloropentane-2,4-dione;2-methylpropyl 4-chloro-3-oxobutanoate?
The InChIKey is NODDQOGTWIMLNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13ClO3.C5H7ClO2/c1-6(2)5-12-8(11)3-7(10)4-9;1-4(7)2-5(8)3-6/h6H,3-5H2,1-2H3;2-3H2,1H3.
What are the key properties of 1-chloropentane-2,4-dione;2-methylpropyl 4-chloro-3-oxobutanoate?
1-chloropentane-2,4-dione;2-methylpropyl 4-chloro-3-oxobutanoate has a molecular weight of 327.20 g/mol, XLogP of 2.16, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloropentane-2,4-dione;2-methylpropyl 4-chloro-3-oxobutanoate is sourced from PubChem (CID 159836440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).