dibutyl 3-propan-2-ylhexadecanedioate

C27H52O4 — CID 87117021

IUPACdibutyl 3-propan-2-ylhexadecanedioate
SMILESCCCCOC(=O)CCCCCCCCCCCCC(CC(=O)OCCCC)C(C)C
InChIInChI=1S/C27H52O4/c1-5-7-21-30-26(28)20-18-16-14-12-10-9-11-13-15-17-19-25(24(3)4)23-27(29)31-22-8-6-2/h24-25H,5-23H2,1-4H3
InChIKeyQYVSRHJXBKNZBP-UHFFFAOYSA-N
MW440.71 g/mol
LogP8.02
Rot. Bonds22

About dibutyl 3-propan-2-ylhexadecanedioate

dibutyl 3-propan-2-ylhexadecanedioate (PubChem CID 87117021) has the molecular formula C27H52O4 and a molecular weight of 440.71 g/mol. Its IUPAC name is dibutyl 3-propan-2-ylhexadecanedioate.

Molecular Properties

Compound Namedibutyl 3-propan-2-ylhexadecanedioate
PubChem CID87117021
Molecular FormulaC27H52O4
Molecular Weight440.71 g/mol
Exact Mass440.39
IUPAC Namedibutyl 3-propan-2-ylhexadecanedioate
SMILESCCCCOC(=O)CCCCCCCCCCCCC(CC(=O)OCCCC)C(C)C
InChIInChI=1S/C27H52O4/c1-5-7-21-30-26(28)20-18-16-14-12-10-9-11-13-15-17-19-25(24(3)4)23-27(29)31-22-8-6-2/h24-25H,5-23H2,1-4H3
InChIKeyQYVSRHJXBKNZBP-UHFFFAOYSA-N
XLogP8.02
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.71
LogP ≤ 58.02
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 3-propan-2-yloctadecanedioate
CID 87116554
dioctyl 3-propan-2-yldodecanedioate
CID 87116326
diheptyl 3-propan-2-yltetradecanedioate
CID 87116580
dibutyl 4-propan-2-yltridecanedioate
CID 87116385
(14-hexadecanoyloxy-8-propan-2-yltetradecyl) hexadecanoate
CID 170848902
bis(6-methylheptyl) 3-propan-2-ylhexadecanedioate
CID 87116950
bis(5-methylhexyl) 3-propan-2-ylicosanedioate
CID 87117200
dipentyl 4-propan-2-ylheptadecanedioate
CID 87116716
butyl 10-methylundecanoate
CID 123469590
butyl 15-methylhexadecanoate
CID 91692813
(18-hexadecanoyloxy-8-methyl-11-propan-2-yloctadecyl) hexadecanoate
CID 170848916
bis(2-ethylhexyl) 3-propan-2-yltridecanedioate
CID 89438972

Frequently Asked Questions

What is the IUPAC name of dibutyl 3-propan-2-ylhexadecanedioate?
The IUPAC name of dibutyl 3-propan-2-ylhexadecanedioate (CID 87117021) is dibutyl 3-propan-2-ylhexadecanedioate.
What is the SMILES notation for dibutyl 3-propan-2-ylhexadecanedioate?
The canonical SMILES for dibutyl 3-propan-2-ylhexadecanedioate is CCCCOC(=O)CCCCCCCCCCCCC(CC(=O)OCCCC)C(C)C.
What is the InChIKey of dibutyl 3-propan-2-ylhexadecanedioate?
The InChIKey is QYVSRHJXBKNZBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H52O4/c1-5-7-21-30-26(28)20-18-16-14-12-10-9-11-13-15-17-19-25(24(3)4)23-27(29)31-22-8-6-2/h24-25H,5-23H2,1-4H3.
What are the key properties of dibutyl 3-propan-2-ylhexadecanedioate?
dibutyl 3-propan-2-ylhexadecanedioate has a molecular weight of 440.71 g/mol, XLogP of 8.02, 22 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl 3-propan-2-ylhexadecanedioate is sourced from PubChem (CID 87117021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).