dimethyl 3-methylnonadecanedioate

C22H42O4 — CID 89439795

IUPACdimethyl 3-methylnonadecanedioate
SMILESCOC(=O)CCCCCCCCCCCCCCCC(C)CC(=O)OC
InChIInChI=1S/C22H42O4/c1-20(19-22(24)26-3)17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-21(23)25-2/h20H,4-19H2,1-3H3
InChIKeyJKPOVOMGUNFWEE-UHFFFAOYSA-N
MW370.57 g/mol
LogP6.21
Rot. Bonds18

About dimethyl 3-methylnonadecanedioate

dimethyl 3-methylnonadecanedioate (PubChem CID 89439795) has the molecular formula C22H42O4 and a molecular weight of 370.57 g/mol. Its IUPAC name is dimethyl 3-methylnonadecanedioate.

Molecular Properties

Compound Namedimethyl 3-methylnonadecanedioate
PubChem CID89439795
Molecular FormulaC22H42O4
Molecular Weight370.57 g/mol
Exact Mass370.31
IUPAC Namedimethyl 3-methylnonadecanedioate
SMILESCOC(=O)CCCCCCCCCCCCCCCC(C)CC(=O)OC
InChIInChI=1S/C22H42O4/c1-20(19-22(24)26-3)17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-21(23)25-2/h20H,4-19H2,1-3H3
InChIKeyJKPOVOMGUNFWEE-UHFFFAOYSA-N
XLogP6.21
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.57
LogP ≤ 56.21
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 4-methyltetradecanedioate
CID 87116988
methyl (18R)-18-methylicosanoate
CID 102237844
methyl 23-methylpentacosanoate
CID 15047975
methyl (6S)-7-amino-6-methylheptanoate
CID 163456420
methyl 3-methylnonadecanoate
CID 71374081
methyl 11-methyltridecanoate
CID 14122942
methyl 7-methyldodecanoate
CID 162457531
methyl 17-methyltetracosanoate
CID 91697154
methyl 10,15-dimethylheptadecanoate
CID 162457552
methyl 21-methyldocosanoate
CID 14178788
methyl 3,6-dimethyltetracosanoate
CID 568165
methyl 9,13-dimethylpentadecanoate
CID 162457550

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-methylnonadecanedioate?
The IUPAC name of dimethyl 3-methylnonadecanedioate (CID 89439795) is dimethyl 3-methylnonadecanedioate.
What is the SMILES notation for dimethyl 3-methylnonadecanedioate?
The canonical SMILES for dimethyl 3-methylnonadecanedioate is COC(=O)CCCCCCCCCCCCCCCC(C)CC(=O)OC.
What is the InChIKey of dimethyl 3-methylnonadecanedioate?
The InChIKey is JKPOVOMGUNFWEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42O4/c1-20(19-22(24)26-3)17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-21(23)25-2/h20H,4-19H2,1-3H3.
What are the key properties of dimethyl 3-methylnonadecanedioate?
dimethyl 3-methylnonadecanedioate has a molecular weight of 370.57 g/mol, XLogP of 6.21, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-methylnonadecanedioate is sourced from PubChem (CID 89439795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).