acetic acid;chlorobenzene;dimethyl butanedioate

C14H19ClO6 — CID 174884752

IUPACacetic acid;chlorobenzene;dimethyl butanedioate
SMILESCC(=O)O.COC(=O)CCC(=O)OC.Clc1ccccc1
InChIInChI=1S/C6H5Cl.C6H10O4.C2H4O2/c7-6-4-2-1-3-5-6;1-9-5(7)3-4-6(8)10-2;1-2(3)4/h1-5H;3-4H2,1-2H3;1H3,(H,3,4)
InChIKeyPKODFYZLZWGJHG-UHFFFAOYSA-N
MW318.75 g/mol
LogP2.54
Rot. Bonds3

About acetic acid;chlorobenzene;dimethyl butanedioate

acetic acid;chlorobenzene;dimethyl butanedioate (PubChem CID 174884752) has the molecular formula C14H19ClO6 and a molecular weight of 318.75 g/mol. Its IUPAC name is acetic acid;chlorobenzene;dimethyl butanedioate.

Molecular Properties

Compound Nameacetic acid;chlorobenzene;dimethyl butanedioate
PubChem CID174884752
Molecular FormulaC14H19ClO6
Molecular Weight318.75 g/mol
Exact Mass318.09
IUPAC Nameacetic acid;chlorobenzene;dimethyl butanedioate
SMILESCC(=O)O.COC(=O)CCC(=O)OC.Clc1ccccc1
InChIInChI=1S/C6H5Cl.C6H10O4.C2H4O2/c7-6-4-2-1-3-5-6;1-9-5(7)3-4-6(8)10-2;1-2(3)4/h1-5H;3-4H2,1-2H3;1H3,(H,3,4)
InChIKeyPKODFYZLZWGJHG-UHFFFAOYSA-N
XLogP2.54
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.75
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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methyl 4-oxo-5-phenylselanylpentanoate
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methyl 4-[(4-chlorophenyl)methylamino]-4-oxobutanoate
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methyl (4E)-4-(phenylhydrazinylidene)pentanoate
CID 5355076
methyl 5,5-diphenylpentanoate
CID 10923549
methyl 3-(3-chlorophenoxy)propanoate
CID 28940074
methyl 5-hydroxy-4-oxo-5,5-diphenylpentanoate
CID 11609089
methyl 4-oxo-4-(4-phenylphenyl)butanoate
CID 527312
methyl 4-oxo-4-[4-(4-phenylphenyl)phenyl]butanoate
CID 10871655
methyl 5-anilino-5-(4-chlorophenyl)pentanoate
CID 14576811

Frequently Asked Questions

What is the IUPAC name of acetic acid;chlorobenzene;dimethyl butanedioate?
The IUPAC name of acetic acid;chlorobenzene;dimethyl butanedioate (CID 174884752) is acetic acid;chlorobenzene;dimethyl butanedioate.
What is the SMILES notation for acetic acid;chlorobenzene;dimethyl butanedioate?
The canonical SMILES for acetic acid;chlorobenzene;dimethyl butanedioate is CC(=O)O.COC(=O)CCC(=O)OC.Clc1ccccc1.
What is the InChIKey of acetic acid;chlorobenzene;dimethyl butanedioate?
The InChIKey is PKODFYZLZWGJHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5Cl.C6H10O4.C2H4O2/c7-6-4-2-1-3-5-6;1-9-5(7)3-4-6(8)10-2;1-2(3)4/h1-5H;3-4H2,1-2H3;1H3,(H,3,4).
What are the key properties of acetic acid;chlorobenzene;dimethyl butanedioate?
acetic acid;chlorobenzene;dimethyl butanedioate has a molecular weight of 318.75 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;chlorobenzene;dimethyl butanedioate is sourced from PubChem (CID 174884752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).