dimethyl 2-tetradecylnonanedioate

C25H48O4 — CID 4222825

IUPACdimethyl 2-tetradecylnonanedioate
SMILESCCCCCCCCCCCCCCC(CCCCCCC(=O)OC)C(=O)OC
InChIInChI=1S/C25H48O4/c1-4-5-6-7-8-9-10-11-12-13-14-17-20-23(25(27)29-3)21-18-15-16-19-22-24(26)28-2/h23H,4-22H2,1-3H3
InChIKeyUUFMVVDMEZDMBI-UHFFFAOYSA-N
MW412.66 g/mol
LogP7.38
Rot. Bonds21

About dimethyl 2-tetradecylnonanedioate

dimethyl 2-tetradecylnonanedioate (PubChem CID 4222825) has the molecular formula C25H48O4 and a molecular weight of 412.66 g/mol. Its IUPAC name is dimethyl 2-tetradecylnonanedioate.

Molecular Properties

Compound Namedimethyl 2-tetradecylnonanedioate
PubChem CID4222825
Molecular FormulaC25H48O4
Molecular Weight412.66 g/mol
Exact Mass412.36
IUPAC Namedimethyl 2-tetradecylnonanedioate
SMILESCCCCCCCCCCCCCCC(CCCCCCC(=O)OC)C(=O)OC
InChIInChI=1S/C25H48O4/c1-4-5-6-7-8-9-10-11-12-13-14-17-20-23(25(27)29-3)21-18-15-16-19-22-24(26)28-2/h23H,4-22H2,1-3H3
InChIKeyUUFMVVDMEZDMBI-UHFFFAOYSA-N
XLogP7.38
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.66
LogP ≤ 57.38
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 (2S)-2-tetradecylnonanedioate
CID 98231179
trimethyl heptadecane-1,7,17-tricarboxylate
CID 102526998
tetramethyl tetradecane-1,4,11,14-tetracarboxylate
CID 142703786
methyl 2-undecyltridecanoate
CID 176610383
dimethyl 2-ethylnonanedioate
CID 87129030
dimethyl 2-ethyloctadecanedioate
CID 87117347
methyl 7-acetyldodecanoate
CID 101282226
methyl 6-acetyldodecanoate
CID 101282225
methyl 2-propyltetradecanoate
CID 174361538
trimethyl 1-methylhexadecane-1,8,16-tricarboxylate
CID 567053
methyl 2-methyldodecanoate;methyl tridecanoate
CID 175026615
dimethyl 2-hexyltridec-4-enedioate
CID 71341519

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-tetradecylnonanedioate?
The IUPAC name of dimethyl 2-tetradecylnonanedioate (CID 4222825) is dimethyl 2-tetradecylnonanedioate.
What is the SMILES notation for dimethyl 2-tetradecylnonanedioate?
The canonical SMILES for dimethyl 2-tetradecylnonanedioate is CCCCCCCCCCCCCCC(CCCCCCC(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-tetradecylnonanedioate?
The InChIKey is UUFMVVDMEZDMBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H48O4/c1-4-5-6-7-8-9-10-11-12-13-14-17-20-23(25(27)29-3)21-18-15-16-19-22-24(26)28-2/h23H,4-22H2,1-3H3.
What are the key properties of dimethyl 2-tetradecylnonanedioate?
dimethyl 2-tetradecylnonanedioate has a molecular weight of 412.66 g/mol, XLogP of 7.38, 21 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-tetradecylnonanedioate is sourced from PubChem (CID 4222825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).