dibutyl 2-methyldodecanedioate

C21H40O4 — CID 87116818

IUPACdibutyl 2-methyldodecanedioate
SMILESCCCCOC(=O)CCCCCCCCCC(C)C(=O)OCCCC
InChIInChI=1S/C21H40O4/c1-4-6-17-24-20(22)16-14-12-10-8-9-11-13-15-19(3)21(23)25-18-7-5-2/h19H,4-18H2,1-3H3
InChIKeyJZROJHHTLHEZFL-UHFFFAOYSA-N
MW356.55 g/mol
LogP5.82
Rot. Bonds17

About dibutyl 2-methyldodecanedioate

dibutyl 2-methyldodecanedioate (PubChem CID 87116818) has the molecular formula C21H40O4 and a molecular weight of 356.55 g/mol. Its IUPAC name is dibutyl 2-methyldodecanedioate.

Molecular Properties

Compound Namedibutyl 2-methyldodecanedioate
PubChem CID87116818
Molecular FormulaC21H40O4
Molecular Weight356.55 g/mol
Exact Mass356.29
IUPAC Namedibutyl 2-methyldodecanedioate
SMILESCCCCOC(=O)CCCCCCCCCC(C)C(=O)OCCCC
InChIInChI=1S/C21H40O4/c1-4-6-17-24-20(22)16-14-12-10-8-9-11-13-15-19(3)21(23)25-18-7-5-2/h19H,4-18H2,1-3H3
InChIKeyJZROJHHTLHEZFL-UHFFFAOYSA-N
XLogP5.82
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.55
LogP ≤ 55.82
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-methylnonadecanedioate
CID 87117577
diheptyl 2-methyltridecanedioate
CID 87116309
dipropyl 2-methylnonadecanedioate
CID 87117372
dipropyl 2-methylpentadecanedioate
CID 87116144
dipropyl 2-methyloctadecanedioate
CID 87117786
butyl 2-methyloctanoate
CID 54180722
bis(6-methylheptyl) 2-methyldodecanedioate
CID 87116058
bis(4-methylpentyl) 2-methylheptadecanedioate
CID 87117266
butyl 10-methylundecanoate
CID 123469590
butyl 15-methylhexadecanoate
CID 91692813
diethyl 2-methylicosanedioate
CID 87117877
diethyl 2-methyltridecanedioate
CID 87116359

Frequently Asked Questions

What is the IUPAC name of dibutyl 2-methyldodecanedioate?
The IUPAC name of dibutyl 2-methyldodecanedioate (CID 87116818) is dibutyl 2-methyldodecanedioate.
What is the SMILES notation for dibutyl 2-methyldodecanedioate?
The canonical SMILES for dibutyl 2-methyldodecanedioate is CCCCOC(=O)CCCCCCCCCC(C)C(=O)OCCCC.
What is the InChIKey of dibutyl 2-methyldodecanedioate?
The InChIKey is JZROJHHTLHEZFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40O4/c1-4-6-17-24-20(22)16-14-12-10-8-9-11-13-15-19(3)21(23)25-18-7-5-2/h19H,4-18H2,1-3H3.
What are the key properties of dibutyl 2-methyldodecanedioate?
dibutyl 2-methyldodecanedioate has a molecular weight of 356.55 g/mol, XLogP of 5.82, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl 2-methyldodecanedioate is sourced from PubChem (CID 87116818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).