dimethyl 2-propan-2-yltetradecanedioate

C19H36O4 — CID 87116535

IUPACdimethyl 2-propan-2-yltetradecanedioate
SMILESCOC(=O)CCCCCCCCCCCC(C(=O)OC)C(C)C
InChIInChI=1S/C19H36O4/c1-16(2)17(19(21)23-4)14-12-10-8-6-5-7-9-11-13-15-18(20)22-3/h16-17H,5-15H2,1-4H3
InChIKeyNLGDDMLILCKXPQ-UHFFFAOYSA-N
MW328.49 g/mol
LogP4.90
Rot. Bonds14

About dimethyl 2-propan-2-yltetradecanedioate

dimethyl 2-propan-2-yltetradecanedioate (PubChem CID 87116535) has the molecular formula C19H36O4 and a molecular weight of 328.49 g/mol. Its IUPAC name is dimethyl 2-propan-2-yltetradecanedioate.

Molecular Properties

Compound Namedimethyl 2-propan-2-yltetradecanedioate
PubChem CID87116535
Molecular FormulaC19H36O4
Molecular Weight328.49 g/mol
Exact Mass328.26
IUPAC Namedimethyl 2-propan-2-yltetradecanedioate
SMILESCOC(=O)CCCCCCCCCCCC(C(=O)OC)C(C)C
InChIInChI=1S/C19H36O4/c1-16(2)17(19(21)23-4)14-12-10-8-6-5-7-9-11-13-15-18(20)22-3/h16-17H,5-15H2,1-4H3
InChIKeyNLGDDMLILCKXPQ-UHFFFAOYSA-N
XLogP4.90
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.49
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze dimethyl 2-propan-2-yltetradecanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-propan-2-yltetradecanoate
CID 118450856
dimethyl 2-methylnonanedioate
CID 560319
trimethyl heptadecane-1,7,17-tricarboxylate
CID 102526998
methyl 21-methyldocosanoate
CID 14178788
dimethyl 2,3-di(propan-2-yl)hexadecanedioate
CID 87116842
methyl (7R)-7-hydroxyoctanoate
CID 13111883
methyl 9-hydroxydecanoate
CID 530430
methyl 14-hydroxypentadecanoate
CID 13111893
trimethyl 1-methylhexadecane-1,8,16-tricarboxylate
CID 567053
bis(2-methylpropyl) 2-propan-2-ylpentadecanedioate
CID 87116293
methyl 2-methyldodecanoate;methyl tridecanoate
CID 175026615
8,9-bis(methoxycarbonyl)hexadecanedioic acid
CID 88773902

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-propan-2-yltetradecanedioate?
The IUPAC name of dimethyl 2-propan-2-yltetradecanedioate (CID 87116535) is dimethyl 2-propan-2-yltetradecanedioate.
What is the SMILES notation for dimethyl 2-propan-2-yltetradecanedioate?
The canonical SMILES for dimethyl 2-propan-2-yltetradecanedioate is COC(=O)CCCCCCCCCCCC(C(=O)OC)C(C)C.
What is the InChIKey of dimethyl 2-propan-2-yltetradecanedioate?
The InChIKey is NLGDDMLILCKXPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36O4/c1-16(2)17(19(21)23-4)14-12-10-8-6-5-7-9-11-13-15-18(20)22-3/h16-17H,5-15H2,1-4H3.
What are the key properties of dimethyl 2-propan-2-yltetradecanedioate?
dimethyl 2-propan-2-yltetradecanedioate has a molecular weight of 328.49 g/mol, XLogP of 4.90, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-propan-2-yltetradecanedioate is sourced from PubChem (CID 87116535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).