diethyl 2-methyl-4-(6-methyloctyl)pentanedioate

C19H36O4 — CID 59993625

IUPACdiethyl 2-methyl-4-(6-methyloctyl)pentanedioate
SMILESCCOC(=O)C(C)CC(CCCCCC(C)CC)C(=O)OCC
InChIInChI=1S/C19H36O4/c1-6-15(4)12-10-9-11-13-17(19(21)23-8-3)14-16(5)18(20)22-7-2/h15-17H,6-14H2,1-5H3
InChIKeySPYNJEABKQSMKU-UHFFFAOYSA-N
MW328.49 g/mol
LogP4.75
Rot. Bonds13

About diethyl 2-methyl-4-(6-methyloctyl)pentanedioate

diethyl 2-methyl-4-(6-methyloctyl)pentanedioate (PubChem CID 59993625) has the molecular formula C19H36O4 and a molecular weight of 328.49 g/mol. Its IUPAC name is diethyl 2-methyl-4-(6-methyloctyl)pentanedioate.

Molecular Properties

Compound Namediethyl 2-methyl-4-(6-methyloctyl)pentanedioate
PubChem CID59993625
Molecular FormulaC19H36O4
Molecular Weight328.49 g/mol
Exact Mass328.26
IUPAC Namediethyl 2-methyl-4-(6-methyloctyl)pentanedioate
SMILESCCOC(=O)C(C)CC(CCCCCC(C)CC)C(=O)OCC
InChIInChI=1S/C19H36O4/c1-6-15(4)12-10-9-11-13-17(19(21)23-8-3)14-16(5)18(20)22-7-2/h15-17H,6-14H2,1-5H3
InChIKeySPYNJEABKQSMKU-UHFFFAOYSA-N
XLogP4.75
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.49
LogP ≤ 54.75
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

ethyl (2R,4R)-2,4-dimethylhexanoate
CID 143853541
ethyl 2-ethyldocosanoate
CID 175304380
ethyl 2-hexyloctanoate
CID 18373010
ethyl 2-dodecyltetradecanoate
CID 125289764
8-ethoxycarbonyl-6-methyldecanoic acid
CID 87359944
ethyl 2,3,13-trimethyl-2-propylpentadecanoate
CID 174550479
2-methyloctyl 2-methylbutanoate
CID 135224852
dibutyl 2-ethyl-4-methylpentanedioate
CID 146956959
[5-(2-ethylhexanoyloxy)-2,4-dimethylpentyl] 2-ethylhexanoate
CID 139749095
2-methylpropyl 2-ethylnonanoate
CID 175297252
ethyl 10-methyl-2-methylidenedodecanoate
CID 139878414
butyl 2,4,6,8-tetramethyltriacontanoate
CID 90425788

Frequently Asked Questions

What is the IUPAC name of diethyl 2-methyl-4-(6-methyloctyl)pentanedioate?
The IUPAC name of diethyl 2-methyl-4-(6-methyloctyl)pentanedioate (CID 59993625) is diethyl 2-methyl-4-(6-methyloctyl)pentanedioate.
What is the SMILES notation for diethyl 2-methyl-4-(6-methyloctyl)pentanedioate?
The canonical SMILES for diethyl 2-methyl-4-(6-methyloctyl)pentanedioate is CCOC(=O)C(C)CC(CCCCCC(C)CC)C(=O)OCC.
What is the InChIKey of diethyl 2-methyl-4-(6-methyloctyl)pentanedioate?
The InChIKey is SPYNJEABKQSMKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36O4/c1-6-15(4)12-10-9-11-13-17(19(21)23-8-3)14-16(5)18(20)22-7-2/h15-17H,6-14H2,1-5H3.
What are the key properties of diethyl 2-methyl-4-(6-methyloctyl)pentanedioate?
diethyl 2-methyl-4-(6-methyloctyl)pentanedioate has a molecular weight of 328.49 g/mol, XLogP of 4.75, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-methyl-4-(6-methyloctyl)pentanedioate is sourced from PubChem (CID 59993625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).