dimethyl 2,2-di(nonyl)propanedioate

C23H44O4 — CID 166760695

IUPACdimethyl 2,2-di(nonyl)propanedioate
SMILESCCCCCCCCCC(CCCCCCCCC)(C(=O)OC)C(=O)OC
InChIInChI=1S/C23H44O4/c1-5-7-9-11-13-15-17-19-23(21(24)26-3,22(25)27-4)20-18-16-14-12-10-8-6-2/h5-20H2,1-4H3
InChIKeyOQIAVCDAGSFIOZ-UHFFFAOYSA-N
MW384.60 g/mol
LogP6.60
Rot. Bonds18

About dimethyl 2,2-di(nonyl)propanedioate

dimethyl 2,2-di(nonyl)propanedioate (PubChem CID 166760695) has the molecular formula C23H44O4 and a molecular weight of 384.60 g/mol. Its IUPAC name is dimethyl 2,2-di(nonyl)propanedioate.

Molecular Properties

Compound Namedimethyl 2,2-di(nonyl)propanedioate
PubChem CID166760695
Molecular FormulaC23H44O4
Molecular Weight384.60 g/mol
Exact Mass384.32
IUPAC Namedimethyl 2,2-di(nonyl)propanedioate
SMILESCCCCCCCCCC(CCCCCCCCC)(C(=O)OC)C(=O)OC
InChIInChI=1S/C23H44O4/c1-5-7-9-11-13-15-17-19-23(21(24)26-3,22(25)27-4)20-18-16-14-12-10-8-6-2/h5-20H2,1-4H3
InChIKeyOQIAVCDAGSFIOZ-UHFFFAOYSA-N
XLogP6.60
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.60
LogP ≤ 56.60
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

1-O-methyl 3-O-prop-2-enyl 2,2-dipentylpropanedioate
CID 175116511
dimethyl 2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-2-undecylpropanedioate
CID 100924568
methyl 2,2-difluoroheptadecanoate
CID 150501536
methyl 2,2-difluorodecanoate
CID 22025599
methyl 2-hydroxy-2-methylnonanoate
CID 62212880
azanium methyl 2,2-dimethyloctadecanoate
CID 22238515
ditert-butyl 2,2-di(tetradecyl)propanedioate
CID 164541291
methyl 2-amino-2-hydroxytetradecanoate
CID 174591192
2,2-bis(methoxycarbonyl)decanoic acid
CID 137333541
methyl 2-methyl-2-sulfanylnonadecanoate
CID 88720330
methyl 2-chloro-2-methyldodecanoate
CID 14293501
azane;methyl 2-amino-2-hydroxytetradecanoate
CID 174591191

Frequently Asked Questions

What is the IUPAC name of dimethyl 2,2-di(nonyl)propanedioate?
The IUPAC name of dimethyl 2,2-di(nonyl)propanedioate (CID 166760695) is dimethyl 2,2-di(nonyl)propanedioate.
What is the SMILES notation for dimethyl 2,2-di(nonyl)propanedioate?
The canonical SMILES for dimethyl 2,2-di(nonyl)propanedioate is CCCCCCCCCC(CCCCCCCCC)(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2,2-di(nonyl)propanedioate?
The InChIKey is OQIAVCDAGSFIOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H44O4/c1-5-7-9-11-13-15-17-19-23(21(24)26-3,22(25)27-4)20-18-16-14-12-10-8-6-2/h5-20H2,1-4H3.
What are the key properties of dimethyl 2,2-di(nonyl)propanedioate?
dimethyl 2,2-di(nonyl)propanedioate has a molecular weight of 384.60 g/mol, XLogP of 6.60, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2,2-di(nonyl)propanedioate is sourced from PubChem (CID 166760695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).