dimethyl (3R)-3-heptyl-2,2-dimethylpentanedioate

C16H30O4 — CID 134961909

IUPACdimethyl (3R)-3-heptyl-2,2-dimethylpentanedioate
SMILESCCCCCCC[C@H](CC(=O)OC)C(C)(C)C(=O)OC
InChIInChI=1S/C16H30O4/c1-6-7-8-9-10-11-13(12-14(17)19-4)16(2,3)15(18)20-5/h13H,6-12H2,1-5H3/t13-/m1/s1
InChIKeyHIAXGFWFLZLNFA-CYBMUJFWSA-N
MW286.41 g/mol
LogP3.73
Rot. Bonds10

About dimethyl (3R)-3-heptyl-2,2-dimethylpentanedioate

dimethyl (3R)-3-heptyl-2,2-dimethylpentanedioate (PubChem CID 134961909) has the molecular formula C16H30O4 and a molecular weight of 286.41 g/mol. Its IUPAC name is dimethyl (3R)-3-heptyl-2,2-dimethylpentanedioate.

Molecular Properties

Compound Namedimethyl (3R)-3-heptyl-2,2-dimethylpentanedioate
PubChem CID134961909
Molecular FormulaC16H30O4
Molecular Weight286.41 g/mol
Exact Mass286.21
IUPAC Namedimethyl (3R)-3-heptyl-2,2-dimethylpentanedioate
SMILESCCCCCCC[C@H](CC(=O)OC)C(C)(C)C(=O)OC
InChIInChI=1S/C16H30O4/c1-6-7-8-9-10-11-13(12-14(17)19-4)16(2,3)15(18)20-5/h13H,6-12H2,1-5H3/t13-/m1/s1
InChIKeyHIAXGFWFLZLNFA-CYBMUJFWSA-N
XLogP3.73
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.41
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Dimethyl 1,2,2-trimethyl-1,3-cyclopentanedicarboxylate
CID 348846
Trimethyl pentane-1,3,5-tricarboxylate
CID 225713
dimethyl (1R,3S)-1,2,2-trimethylcyclopentane-1,3-dicarboxylate
CID 2770979
Methyl camphorate sodium
CID 23720118
Hexamethyl pentane-1,1,3,3,5,5-hexacarboxylate
CID 4004305
dimethyl (1R,3S)-cycloheptane-1,3-dicarboxylate
CID 642991
Diethyl-3,3-diisobutyl glutarate
CID 18618080
dimethyl (2S,4S)-2-methyl-4-propylpentanedioate
CID 59879627
Methyl 2,2,4,6-tetramethyloctanoate
CID 21678478
Methyl 2,2,4-trimethylnonanoate
CID 21679223
Dimethyl 2-pentylpentanedioate
CID 13493226
4,6-Bis(methoxycarbonyl)-2,4,6-trimethyltridecanedioic acid
CID 22239374

Frequently Asked Questions

What is the IUPAC name of dimethyl (3R)-3-heptyl-2,2-dimethylpentanedioate?
The IUPAC name of dimethyl (3R)-3-heptyl-2,2-dimethylpentanedioate (CID 134961909) is dimethyl (3R)-3-heptyl-2,2-dimethylpentanedioate.
What is the SMILES notation for dimethyl (3R)-3-heptyl-2,2-dimethylpentanedioate?
The canonical SMILES for dimethyl (3R)-3-heptyl-2,2-dimethylpentanedioate is CCCCCCC[C@H](CC(=O)OC)C(C)(C)C(=O)OC.
What is the InChIKey of dimethyl (3R)-3-heptyl-2,2-dimethylpentanedioate?
The InChIKey is HIAXGFWFLZLNFA-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H30O4/c1-6-7-8-9-10-11-13(12-14(17)19-4)16(2,3)15(18)20-5/h13H,6-12H2,1-5H3/t13-/m1/s1.
What are the key properties of dimethyl (3R)-3-heptyl-2,2-dimethylpentanedioate?
dimethyl (3R)-3-heptyl-2,2-dimethylpentanedioate has a molecular weight of 286.41 g/mol, XLogP of 3.73, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3R)-3-heptyl-2,2-dimethylpentanedioate is sourced from PubChem (CID 134961909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).