5-O-tert-butyl 1-O-methyl 2-(4-chlorophenyl)-2-methylpentanedioate

C17H23ClO4 — CID 67338177

IUPAC5-O-tert-butyl 1-O-methyl 2-(4-chlorophenyl)-2-methylpentanedioate
SMILESCOC(=O)C(C)(CCC(=O)OC(C)(C)C)c1ccc(Cl)cc1
InChIInChI=1S/C17H23ClO4/c1-16(2,3)22-14(19)10-11-17(4,15(20)21-5)12-6-8-13(18)9-7-12/h6-9H,10-11H2,1-5H3
InChIKeyDSCMDJCVRRIQQL-UHFFFAOYSA-N
MW326.82 g/mol
LogP3.89
Rot. Bonds5

About 5-O-tert-butyl 1-O-methyl 2-(4-chlorophenyl)-2-methylpentanedioate

5-O-tert-butyl 1-O-methyl 2-(4-chlorophenyl)-2-methylpentanedioate (PubChem CID 67338177) has the molecular formula C17H23ClO4 and a molecular weight of 326.82 g/mol. Its IUPAC name is 5-O-tert-butyl 1-O-methyl 2-(4-chlorophenyl)-2-methylpentanedioate.

Molecular Properties

Compound Name5-O-tert-butyl 1-O-methyl 2-(4-chlorophenyl)-2-methylpentanedioate
PubChem CID67338177
Molecular FormulaC17H23ClO4
Molecular Weight326.82 g/mol
Exact Mass326.13
IUPAC Name5-O-tert-butyl 1-O-methyl 2-(4-chlorophenyl)-2-methylpentanedioate
SMILESCOC(=O)C(C)(CCC(=O)OC(C)(C)C)c1ccc(Cl)cc1
InChIInChI=1S/C17H23ClO4/c1-16(2,3)22-14(19)10-11-17(4,15(20)21-5)12-6-8-13(18)9-7-12/h6-9H,10-11H2,1-5H3
InChIKeyDSCMDJCVRRIQQL-UHFFFAOYSA-N
XLogP3.89
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.82
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S)-2-bromo-2-(4-chlorophenyl)propanoate
CID 97034672
methyl 2-chloro-2-(4-chlorophenyl)propanoate
CID 19781425
2-(4-chlorophenyl)-2-methylpentanedioic acid
CID 117050161
2-(4-chlorophenyl)propan-2-yl 2-aminoacetate
CID 175017464
tert-butyl (2S)-2-(4-chlorophenyl)-2-hydroxy-2-phenylacetate
CID 138979093
tert-butyl 4,4-bis[4-(dimethoxymethoxy)phenyl]pentanoate
CID 15375051
tert-butyl 4,4-bis[4-(2-methoxypropan-2-yloxy)phenyl]pentanoate
CID 54207911
2-(4-chlorophenyl)propan-2-yl acetate
CID 23447101
tert-butyl 3-[1-(4-chlorophenyl)ethyl-methylamino]propanoate
CID 115590823
bis[2-(4-chlorophenyl)propan-2-yl] propanedioate;2-(4-chlorophenyl)propan-2-ol;propanedioic acid
CID 157385921
methyl 2-(4-chlorophenyl)-2-(2-methylpropylamino)propanoate
CID 54895289
6-amino-4-(4-chlorophenyl)-2,4-dimethylhexan-3-one
CID 59670752

Frequently Asked Questions

What is the IUPAC name of 5-O-tert-butyl 1-O-methyl 2-(4-chlorophenyl)-2-methylpentanedioate?
The IUPAC name of 5-O-tert-butyl 1-O-methyl 2-(4-chlorophenyl)-2-methylpentanedioate (CID 67338177) is 5-O-tert-butyl 1-O-methyl 2-(4-chlorophenyl)-2-methylpentanedioate.
What is the SMILES notation for 5-O-tert-butyl 1-O-methyl 2-(4-chlorophenyl)-2-methylpentanedioate?
The canonical SMILES for 5-O-tert-butyl 1-O-methyl 2-(4-chlorophenyl)-2-methylpentanedioate is COC(=O)C(C)(CCC(=O)OC(C)(C)C)c1ccc(Cl)cc1.
What is the InChIKey of 5-O-tert-butyl 1-O-methyl 2-(4-chlorophenyl)-2-methylpentanedioate?
The InChIKey is DSCMDJCVRRIQQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClO4/c1-16(2,3)22-14(19)10-11-17(4,15(20)21-5)12-6-8-13(18)9-7-12/h6-9H,10-11H2,1-5H3.
What are the key properties of 5-O-tert-butyl 1-O-methyl 2-(4-chlorophenyl)-2-methylpentanedioate?
5-O-tert-butyl 1-O-methyl 2-(4-chlorophenyl)-2-methylpentanedioate has a molecular weight of 326.82 g/mol, XLogP of 3.89, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-tert-butyl 1-O-methyl 2-(4-chlorophenyl)-2-methylpentanedioate is sourced from PubChem (CID 67338177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).