1-O-(4-chlorophenyl) 3-O-(2-methylpropyl) 2,2-dimethylpropanedioate

C15H19ClO4 — CID 91693044

IUPAC1-O-(4-chlorophenyl) 3-O-(2-methylpropyl) 2,2-dimethylpropanedioate
SMILESCC(C)COC(=O)C(C)(C)C(=O)Oc1ccc(Cl)cc1
InChIInChI=1S/C15H19ClO4/c1-10(2)9-19-13(17)15(3,4)14(18)20-12-7-5-11(16)6-8-12/h5-8,10H,9H2,1-4H3
InChIKeyFIMZKLFPBAKZDH-UHFFFAOYSA-N
MW298.77 g/mol
LogP3.47
Rot. Bonds5

About 1-O-(4-chlorophenyl) 3-O-(2-methylpropyl) 2,2-dimethylpropanedioate

1-O-(4-chlorophenyl) 3-O-(2-methylpropyl) 2,2-dimethylpropanedioate (PubChem CID 91693044) has the molecular formula C15H19ClO4 and a molecular weight of 298.77 g/mol. Its IUPAC name is 1-O-(4-chlorophenyl) 3-O-(2-methylpropyl) 2,2-dimethylpropanedioate.

Molecular Properties

Compound Name1-O-(4-chlorophenyl) 3-O-(2-methylpropyl) 2,2-dimethylpropanedioate
PubChem CID91693044
Molecular FormulaC15H19ClO4
Molecular Weight298.77 g/mol
Exact Mass298.10
IUPAC Name1-O-(4-chlorophenyl) 3-O-(2-methylpropyl) 2,2-dimethylpropanedioate
SMILESCC(C)COC(=O)C(C)(C)C(=O)Oc1ccc(Cl)cc1
InChIInChI=1S/C15H19ClO4/c1-10(2)9-19-13(17)15(3,4)14(18)20-12-7-5-11(16)6-8-12/h5-8,10H,9H2,1-4H3
InChIKeyFIMZKLFPBAKZDH-UHFFFAOYSA-N
XLogP3.47
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.77
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-O-(4-chlorophenyl) 3-O-hexyl 2,2-dimethylpropanedioate
CID 91694009
[3-[2-(4-chlorophenoxy)-2-methylpropanoyl]oxy-2-hydroxypropyl] 2-(4-chlorophenoxy)-2-methylpropanoate
CID 22768000
1-O-(2-methylpropyl) 3-O-(naphthalen-2-ylmethyl) 2,2-dimethylpropanedioate
CID 91717272
1-O-(2,5-dichlorophenyl) 3-O-(4-methylpentyl) 2,2-dimethylpropanedioate
CID 91698057
[4-(2-methylpropoxycarbonyl)phenyl] 2,4-dichlorobenzoate
CID 17149557
(4-methoxyphenyl) 2-(4-chlorophenoxy)-2-methylpropanoate;propanoic acid
CID 174633025
(4-chlorophenyl) 3,4-dimethylpentanoate
CID 123230696
2-methylpropyl (2S)-2-(4-chloroanilino)propanoate
CID 54074575
1-O-(4-chloro-3-methylphenyl) 3-O-propyl 2,2-dimethylpropanedioate
CID 91701739
2,2-dimethylpropyl (2S)-2-[[chloro-(4-chlorophenoxy)phosphanyl]amino]propanoate
CID 144803948
2-methylpropyl 4-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)benzoate
CID 91748919
(4-chlorophenyl) 2-bromobutanoate
CID 54235424

Frequently Asked Questions

What is the IUPAC name of 1-O-(4-chlorophenyl) 3-O-(2-methylpropyl) 2,2-dimethylpropanedioate?
The IUPAC name of 1-O-(4-chlorophenyl) 3-O-(2-methylpropyl) 2,2-dimethylpropanedioate (CID 91693044) is 1-O-(4-chlorophenyl) 3-O-(2-methylpropyl) 2,2-dimethylpropanedioate.
What is the SMILES notation for 1-O-(4-chlorophenyl) 3-O-(2-methylpropyl) 2,2-dimethylpropanedioate?
The canonical SMILES for 1-O-(4-chlorophenyl) 3-O-(2-methylpropyl) 2,2-dimethylpropanedioate is CC(C)COC(=O)C(C)(C)C(=O)Oc1ccc(Cl)cc1.
What is the InChIKey of 1-O-(4-chlorophenyl) 3-O-(2-methylpropyl) 2,2-dimethylpropanedioate?
The InChIKey is FIMZKLFPBAKZDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClO4/c1-10(2)9-19-13(17)15(3,4)14(18)20-12-7-5-11(16)6-8-12/h5-8,10H,9H2,1-4H3.
What are the key properties of 1-O-(4-chlorophenyl) 3-O-(2-methylpropyl) 2,2-dimethylpropanedioate?
1-O-(4-chlorophenyl) 3-O-(2-methylpropyl) 2,2-dimethylpropanedioate has a molecular weight of 298.77 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(4-chlorophenyl) 3-O-(2-methylpropyl) 2,2-dimethylpropanedioate is sourced from PubChem (CID 91693044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).