dipropyl 2-methylnonadecanedioate

C26H50O4 — CID 87117372

IUPACdipropyl 2-methylnonadecanedioate
SMILESCCCOC(=O)CCCCCCCCCCCCCCCCC(C)C(=O)OCCC
InChIInChI=1S/C26H50O4/c1-4-22-29-25(27)21-19-17-15-13-11-9-7-6-8-10-12-14-16-18-20-24(3)26(28)30-23-5-2/h24H,4-23H2,1-3H3
InChIKeyWFZATDNDERRXGL-UHFFFAOYSA-N
MW426.68 g/mol
LogP7.77
Rot. Bonds22

About dipropyl 2-methylnonadecanedioate

dipropyl 2-methylnonadecanedioate (PubChem CID 87117372) has the molecular formula C26H50O4 and a molecular weight of 426.68 g/mol. Its IUPAC name is dipropyl 2-methylnonadecanedioate.

Molecular Properties

Compound Namedipropyl 2-methylnonadecanedioate
PubChem CID87117372
Molecular FormulaC26H50O4
Molecular Weight426.68 g/mol
Exact Mass426.37
IUPAC Namedipropyl 2-methylnonadecanedioate
SMILESCCCOC(=O)CCCCCCCCCCCCCCCCC(C)C(=O)OCCC
InChIInChI=1S/C26H50O4/c1-4-22-29-25(27)21-19-17-15-13-11-9-7-6-8-10-12-14-16-18-20-24(3)26(28)30-23-5-2/h24H,4-23H2,1-3H3
InChIKeyWFZATDNDERRXGL-UHFFFAOYSA-N
XLogP7.77
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.68
LogP ≤ 57.77
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

dipropyl 2-methylpentadecanedioate
CID 87116144
dipropyl 2-methyloctadecanedioate
CID 87117786
dibutyl 2-methyldodecanedioate
CID 87116818
dioctyl 2-methylnonadecanedioate
CID 87117577
diheptyl 2-methyltridecanedioate
CID 87116309
diethyl 2-methylicosanedioate
CID 87117877
propyl 10-methylundecanoate
CID 138489997
diethyl 2-methyltridecanedioate
CID 87116359
bis(6-methylheptyl) 2-methyldodecanedioate
CID 87116058
bis(4-methylpentyl) 2-methylheptadecanedioate
CID 87117266
dipropyl 4-methylpentadecanedioate
CID 87116184
dipropyl 4-methylicosanedioate
CID 87117067

Frequently Asked Questions

What is the IUPAC name of dipropyl 2-methylnonadecanedioate?
The IUPAC name of dipropyl 2-methylnonadecanedioate (CID 87117372) is dipropyl 2-methylnonadecanedioate.
What is the SMILES notation for dipropyl 2-methylnonadecanedioate?
The canonical SMILES for dipropyl 2-methylnonadecanedioate is CCCOC(=O)CCCCCCCCCCCCCCCCC(C)C(=O)OCCC.
What is the InChIKey of dipropyl 2-methylnonadecanedioate?
The InChIKey is WFZATDNDERRXGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H50O4/c1-4-22-29-25(27)21-19-17-15-13-11-9-7-6-8-10-12-14-16-18-20-24(3)26(28)30-23-5-2/h24H,4-23H2,1-3H3.
What are the key properties of dipropyl 2-methylnonadecanedioate?
dipropyl 2-methylnonadecanedioate has a molecular weight of 426.68 g/mol, XLogP of 7.77, 22 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dipropyl 2-methylnonadecanedioate is sourced from PubChem (CID 87117372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).