dimethyl (3R)-3-methyl-3-(4-methylphenyl)hexanedioate

C16H22O4 — CID 11033191

IUPACdimethyl (3R)-3-methyl-3-(4-methylphenyl)hexanedioate
SMILESCOC(=O)CC[C@](C)(CC(=O)OC)c1ccc(C)cc1
InChIInChI=1S/C16H22O4/c1-12-5-7-13(8-6-12)16(2,11-15(18)20-4)10-9-14(17)19-3/h5-8H,9-11H2,1-4H3/t16-/m1/s1
InChIKeyGEZDGMDACXHOES-MRXNPFEDSA-N
MW278.35 g/mol
LogP2.77
Rot. Bonds6

About dimethyl (3R)-3-methyl-3-(4-methylphenyl)hexanedioate

dimethyl (3R)-3-methyl-3-(4-methylphenyl)hexanedioate (PubChem CID 11033191) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is dimethyl (3R)-3-methyl-3-(4-methylphenyl)hexanedioate.

Molecular Properties

Compound Namedimethyl (3R)-3-methyl-3-(4-methylphenyl)hexanedioate
PubChem CID11033191
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Namedimethyl (3R)-3-methyl-3-(4-methylphenyl)hexanedioate
SMILESCOC(=O)CC[C@](C)(CC(=O)OC)c1ccc(C)cc1
InChIInChI=1S/C16H22O4/c1-12-5-7-13(8-6-12)16(2,11-15(18)20-4)10-9-14(17)19-3/h5-8H,9-11H2,1-4H3/t16-/m1/s1
InChIKeyGEZDGMDACXHOES-MRXNPFEDSA-N
XLogP2.77
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of dimethyl (3R)-3-methyl-3-(4-methylphenyl)hexanedioate?
The IUPAC name of dimethyl (3R)-3-methyl-3-(4-methylphenyl)hexanedioate (CID 11033191) is dimethyl (3R)-3-methyl-3-(4-methylphenyl)hexanedioate.
What is the SMILES notation for dimethyl (3R)-3-methyl-3-(4-methylphenyl)hexanedioate?
The canonical SMILES for dimethyl (3R)-3-methyl-3-(4-methylphenyl)hexanedioate is COC(=O)CC[C@](C)(CC(=O)OC)c1ccc(C)cc1.
What is the InChIKey of dimethyl (3R)-3-methyl-3-(4-methylphenyl)hexanedioate?
The InChIKey is GEZDGMDACXHOES-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H22O4/c1-12-5-7-13(8-6-12)16(2,11-15(18)20-4)10-9-14(17)19-3/h5-8H,9-11H2,1-4H3/t16-/m1/s1.
What are the key properties of dimethyl (3R)-3-methyl-3-(4-methylphenyl)hexanedioate?
dimethyl (3R)-3-methyl-3-(4-methylphenyl)hexanedioate has a molecular weight of 278.35 g/mol, XLogP of 2.77, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3R)-3-methyl-3-(4-methylphenyl)hexanedioate is sourced from PubChem (CID 11033191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).