diethyl 2-(4-methylundecan-2-yl)propanedioate

C19H36O4 — CID 118536078

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

About diethyl 2-(4-methylundecan-2-yl)propanedioate

diethyl 2-(4-methylundecan-2-yl)propanedioate (PubChem CID 118536078) has the molecular formula C19H36O4 and a molecular weight of 328.49 g/mol. Its IUPAC name is diethyl 2-(4-methylundecan-2-yl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(4-methylundecan-2-yl)propanedioate
PubChem CID118536078
Molecular FormulaC19H36O4
Molecular Weight328.49 g/mol
Exact Mass328.26
IUPAC Namediethyl 2-(4-methylundecan-2-yl)propanedioate
SMILESCCCCCCCC(C)CC(C)C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C19H36O4/c1-6-9-10-11-12-13-15(4)14-16(5)17(18(20)22-7-2)19(21)23-8-3/h15-17H,6-14H2,1-5H3
InChIKeyLCMGQUPVZNAVRT-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'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-(4-methylundecan-2-yl)propanedioic acid
CID 118536076
diethyl 2-octadec-9-en-2-ylpropanedioate
CID 54244861
ethyl (E,4S,6S)-2,4,6-trimethyltetracos-2-enoate
CID 46177857
6,8-dimethylhexadecane
CID 91185725
methyl (2R,4S)-2,4-dimethylnonanoate
CID 163049093
ethyl (4S)-4-methylnonanoate
CID 92950939
ethyl 2-hexyloctanoate
CID 18373010
ethyl 2-dodecyltetradecanoate
CID 125289764
ethyl (2R,3S)-2,3-dihydroxydecanoate
CID 11107207
2,4-dimethyltetradecanoic acid
CID 5282697
diethyl 2-(1-oxooctan-2-yl)propanedioate
CID 75971546
ethyl 9,10-dimethylhexadecanoate
CID 71392798

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(4-methylundecan-2-yl)propanedioate?
The IUPAC name of diethyl 2-(4-methylundecan-2-yl)propanedioate (CID 118536078) is diethyl 2-(4-methylundecan-2-yl)propanedioate.
What is the SMILES notation for diethyl 2-(4-methylundecan-2-yl)propanedioate?
The canonical SMILES for diethyl 2-(4-methylundecan-2-yl)propanedioate is CCCCCCCC(C)CC(C)C(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-(4-methylundecan-2-yl)propanedioate?
The InChIKey is LCMGQUPVZNAVRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36O4/c1-6-9-10-11-12-13-15(4)14-16(5)17(18(20)22-7-2)19(21)23-8-3/h15-17H,6-14H2,1-5H3.
What are the key properties of diethyl 2-(4-methylundecan-2-yl)propanedioate?
diethyl 2-(4-methylundecan-2-yl)propanedioate 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-(4-methylundecan-2-yl)propanedioate is sourced from PubChem (CID 118536078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).