dibutyl 4-propan-2-yltridecanedioate

C24H46O4 — CID 87116385

IUPACdibutyl 4-propan-2-yltridecanedioate
SMILESCCCCOC(=O)CCCCCCCCC(CCC(=O)OCCCC)C(C)C
InChIInChI=1S/C24H46O4/c1-5-7-19-27-23(25)16-14-12-10-9-11-13-15-22(21(3)4)17-18-24(26)28-20-8-6-2/h21-22H,5-20H2,1-4H3
InChIKeyXTWCANIPYNJEPY-UHFFFAOYSA-N
MW398.63 g/mol
LogP6.85
Rot. Bonds19

About dibutyl 4-propan-2-yltridecanedioate

dibutyl 4-propan-2-yltridecanedioate (PubChem CID 87116385) has the molecular formula C24H46O4 and a molecular weight of 398.63 g/mol. Its IUPAC name is dibutyl 4-propan-2-yltridecanedioate.

Molecular Properties

Compound Namedibutyl 4-propan-2-yltridecanedioate
PubChem CID87116385
Molecular FormulaC24H46O4
Molecular Weight398.63 g/mol
Exact Mass398.34
IUPAC Namedibutyl 4-propan-2-yltridecanedioate
SMILESCCCCOC(=O)CCCCCCCCC(CCC(=O)OCCCC)C(C)C
InChIInChI=1S/C24H46O4/c1-5-7-19-27-23(25)16-14-12-10-9-11-13-15-22(21(3)4)17-18-24(26)28-20-8-6-2/h21-22H,5-20H2,1-4H3
InChIKeyXTWCANIPYNJEPY-UHFFFAOYSA-N
XLogP6.85
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.63
LogP ≤ 56.85
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

dipentyl 4-propan-2-ylheptadecanedioate
CID 87116716
(14-hexadecanoyloxy-8-propan-2-yltetradecyl) hexadecanoate
CID 170848902
dibutyl 3-propan-2-ylhexadecanedioate
CID 87117021
bis(5-methylhexyl) 4-propan-2-ylpentadecanedioate
CID 87116847
dipentyl 3-propan-2-yloctadecanedioate
CID 87116554
dioctyl 3-propan-2-yldodecanedioate
CID 87116326
diheptyl 3-propan-2-yltetradecanedioate
CID 87116580
(18-hexadecanoyloxy-8-methyl-11-propan-2-yloctadecyl) hexadecanoate
CID 170848916
butyl 10-methylundecanoate
CID 123469590
butyl 15-methylhexadecanoate
CID 91692813
dibutyl 2-propan-2-ylhexadecanedioate
CID 87117361
dibutyl heptadecanedioate
CID 87117348

Frequently Asked Questions

What is the IUPAC name of dibutyl 4-propan-2-yltridecanedioate?
The IUPAC name of dibutyl 4-propan-2-yltridecanedioate (CID 87116385) is dibutyl 4-propan-2-yltridecanedioate.
What is the SMILES notation for dibutyl 4-propan-2-yltridecanedioate?
The canonical SMILES for dibutyl 4-propan-2-yltridecanedioate is CCCCOC(=O)CCCCCCCCC(CCC(=O)OCCCC)C(C)C.
What is the InChIKey of dibutyl 4-propan-2-yltridecanedioate?
The InChIKey is XTWCANIPYNJEPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H46O4/c1-5-7-19-27-23(25)16-14-12-10-9-11-13-15-22(21(3)4)17-18-24(26)28-20-8-6-2/h21-22H,5-20H2,1-4H3.
What are the key properties of dibutyl 4-propan-2-yltridecanedioate?
dibutyl 4-propan-2-yltridecanedioate has a molecular weight of 398.63 g/mol, XLogP of 6.85, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl 4-propan-2-yltridecanedioate is sourced from PubChem (CID 87116385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).