dibutyl 2,3-dimethylnonadecanedioate

C29H56O4 — CID 87117918

IUPACdibutyl 2,3-dimethylnonadecanedioate
SMILESCCCCOC(=O)CCCCCCCCCCCCCCCC(C)C(C)C(=O)OCCCC
InChIInChI=1S/C29H56O4/c1-5-7-24-32-28(30)23-21-19-17-15-13-11-9-10-12-14-16-18-20-22-26(3)27(4)29(31)33-25-8-6-2/h26-27H,5-25H2,1-4H3
InChIKeySRGRPDKDMGANID-UHFFFAOYSA-N
MW468.76 g/mol
LogP8.80
Rot. Bonds24

About dibutyl 2,3-dimethylnonadecanedioate

dibutyl 2,3-dimethylnonadecanedioate (PubChem CID 87117918) has the molecular formula C29H56O4 and a molecular weight of 468.76 g/mol. Its IUPAC name is dibutyl 2,3-dimethylnonadecanedioate.

Molecular Properties

Compound Namedibutyl 2,3-dimethylnonadecanedioate
PubChem CID87117918
Molecular FormulaC29H56O4
Molecular Weight468.76 g/mol
Exact Mass468.42
IUPAC Namedibutyl 2,3-dimethylnonadecanedioate
SMILESCCCCOC(=O)CCCCCCCCCCCCCCCC(C)C(C)C(=O)OCCCC
InChIInChI=1S/C29H56O4/c1-5-7-24-32-28(30)23-21-19-17-15-13-11-9-10-12-14-16-18-20-22-26(3)27(4)29(31)33-25-8-6-2/h26-27H,5-25H2,1-4H3
InChIKeySRGRPDKDMGANID-UHFFFAOYSA-N
XLogP8.80
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.76
LogP ≤ 58.80
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

dioctyl 2,3-dimethyldodecanedioate
CID 87116170
bis(5-methylhexyl) 2,3-dimethylhexadecanedioate
CID 87116908
dibutyl 2-propan-2-ylhexadecanedioate
CID 87117361
dibutyl 2-methyldodecanedioate
CID 87116818
butyl 10-methylundecanoate
CID 123469590
butyl 15-methylhexadecanoate
CID 91692813
dibutyl heptadecanedioate
CID 87117348
dibutyl 2-octyldecanedioate
CID 126512555
dipentyl 2-propan-2-yltetradecanedioate
CID 87116289
dioctyl 2-methylnonadecanedioate
CID 87117577
diheptyl 2-methyltridecanedioate
CID 87116309
dibutyl 2-ethylnonadecanedioate
CID 87116783

Frequently Asked Questions

What is the IUPAC name of dibutyl 2,3-dimethylnonadecanedioate?
The IUPAC name of dibutyl 2,3-dimethylnonadecanedioate (CID 87117918) is dibutyl 2,3-dimethylnonadecanedioate.
What is the SMILES notation for dibutyl 2,3-dimethylnonadecanedioate?
The canonical SMILES for dibutyl 2,3-dimethylnonadecanedioate is CCCCOC(=O)CCCCCCCCCCCCCCCC(C)C(C)C(=O)OCCCC.
What is the InChIKey of dibutyl 2,3-dimethylnonadecanedioate?
The InChIKey is SRGRPDKDMGANID-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H56O4/c1-5-7-24-32-28(30)23-21-19-17-15-13-11-9-10-12-14-16-18-20-22-26(3)27(4)29(31)33-25-8-6-2/h26-27H,5-25H2,1-4H3.
What are the key properties of dibutyl 2,3-dimethylnonadecanedioate?
dibutyl 2,3-dimethylnonadecanedioate has a molecular weight of 468.76 g/mol, XLogP of 8.80, 24 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl 2,3-dimethylnonadecanedioate is sourced from PubChem (CID 87117918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).