dimethyl 2-tetradecylpentanedioate

C21H40O4 — CID 594688

IUPACdimethyl 2-tetradecylpentanedioate
SMILESCCCCCCCCCCCCCCC(CCC(=O)OC)C(=O)OC
InChIInChI=1S/C21H40O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-19(21(23)25-3)17-18-20(22)24-2/h19H,4-18H2,1-3H3
InChIKeyHYMZHXHILGSZFJ-UHFFFAOYSA-N
MW356.55 g/mol
LogP5.82
Rot. Bonds17

About dimethyl 2-tetradecylpentanedioate

dimethyl 2-tetradecylpentanedioate (PubChem CID 594688) has the molecular formula C21H40O4 and a molecular weight of 356.55 g/mol. Its IUPAC name is dimethyl 2-tetradecylpentanedioate.

Molecular Properties

Compound Namedimethyl 2-tetradecylpentanedioate
PubChem CID594688
Molecular FormulaC21H40O4
Molecular Weight356.55 g/mol
Exact Mass356.29
IUPAC Namedimethyl 2-tetradecylpentanedioate
SMILESCCCCCCCCCCCCCCC(CCC(=O)OC)C(=O)OC
InChIInChI=1S/C21H40O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-19(21(23)25-3)17-18-20(22)24-2/h19H,4-18H2,1-3H3
InChIKeyHYMZHXHILGSZFJ-UHFFFAOYSA-N
XLogP5.82
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.55
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze dimethyl 2-tetradecylpentanedioate 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

Bis(2-ethylhexyl) azelate
CID 7642
Di-2-ethylhexyl sebacate
CID 31218
Diisooctyl Sebacate
CID 117949
Methyl 16-methylheptadecanoate
CID 110444
Hexyldecyl Laurate
CID 118154
Dioctyldodecyl Dodecanedioate
CID 10079011
2-Propylheptyl octanoate
CID 11855339
2-Ethylhexyl isohexadecanoate
CID 53749398
Phytanate
CID 11966211
Diisooctyl azelate
CID 66934
Bis(2-ethylhexyl) glutarate
CID 89482
Nonanedioic acid, diisodecyl ester
CID 119967

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-tetradecylpentanedioate?
The IUPAC name of dimethyl 2-tetradecylpentanedioate (CID 594688) is dimethyl 2-tetradecylpentanedioate.
What is the SMILES notation for dimethyl 2-tetradecylpentanedioate?
The canonical SMILES for dimethyl 2-tetradecylpentanedioate is CCCCCCCCCCCCCCC(CCC(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-tetradecylpentanedioate?
The InChIKey is HYMZHXHILGSZFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-19(21(23)25-3)17-18-20(22)24-2/h19H,4-18H2,1-3H3.
What are the key properties of dimethyl 2-tetradecylpentanedioate?
dimethyl 2-tetradecylpentanedioate has a molecular weight of 356.55 g/mol, XLogP of 5.82, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-tetradecylpentanedioate is sourced from PubChem (CID 594688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).