dipentyl 2,2-dimethylhexadecanedioate

C28H54O4 — CID 89463288

IUPACdipentyl 2,2-dimethylhexadecanedioate
SMILESCCCCCOC(=O)CCCCCCCCCCCCCC(C)(C)C(=O)OCCCCC
InChIInChI=1S/C28H54O4/c1-5-7-20-24-31-26(29)22-18-16-14-12-10-9-11-13-15-17-19-23-28(3,4)27(30)32-25-21-8-6-2/h5-25H2,1-4H3
InChIKeyGZIKPFPGOGQMET-UHFFFAOYSA-N
MW454.74 g/mol
LogP8.55
Rot. Bonds23

About dipentyl 2,2-dimethylhexadecanedioate

dipentyl 2,2-dimethylhexadecanedioate (PubChem CID 89463288) has the molecular formula C28H54O4 and a molecular weight of 454.74 g/mol. Its IUPAC name is dipentyl 2,2-dimethylhexadecanedioate.

Molecular Properties

Compound Namedipentyl 2,2-dimethylhexadecanedioate
PubChem CID89463288
Molecular FormulaC28H54O4
Molecular Weight454.74 g/mol
Exact Mass454.40
IUPAC Namedipentyl 2,2-dimethylhexadecanedioate
SMILESCCCCCOC(=O)CCCCCCCCCCCCCC(C)(C)C(=O)OCCCCC
InChIInChI=1S/C28H54O4/c1-5-7-20-24-31-26(29)22-18-16-14-12-10-9-11-13-15-17-19-23-28(3,4)27(30)32-25-21-8-6-2/h5-25H2,1-4H3
InChIKeyGZIKPFPGOGQMET-UHFFFAOYSA-N
XLogP8.55
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.74
LogP ≤ 58.55
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

didecyl 2,2,14,14-tetramethyl-8-oxopentadecanedioate
CID 169321325
1-O-nonyl 15-O-(4-pentylnonyl) 8-hydroxy-2,2-dimethylpentadecanedioate
CID 176756129
ethane;undecyl 6-bromo-2,2-dimethylhexanoate
CID 170975848
decyl 6,6-dimethylheptanoate
CID 141285002
heptyl 2,2-dimethylpentanoate
CID 138486216
propyl 2,2-dimethylhexadecanoate
CID 57107993
dipentyl pentadecanedioate
CID 87116442
8-undecanoyloxyoctyl undecanoate
CID 90370349
octadecyl octanoate;octyl octanoate
CID 161346280
decyl decanoate
CID 158095494
hexadecyl nonanoate
CID 23372338
1-O-pentyl 6-O-tetradecyl hexanedioate
CID 91713904

Frequently Asked Questions

What is the IUPAC name of dipentyl 2,2-dimethylhexadecanedioate?
The IUPAC name of dipentyl 2,2-dimethylhexadecanedioate (CID 89463288) is dipentyl 2,2-dimethylhexadecanedioate.
What is the SMILES notation for dipentyl 2,2-dimethylhexadecanedioate?
The canonical SMILES for dipentyl 2,2-dimethylhexadecanedioate is CCCCCOC(=O)CCCCCCCCCCCCCC(C)(C)C(=O)OCCCCC.
What is the InChIKey of dipentyl 2,2-dimethylhexadecanedioate?
The InChIKey is GZIKPFPGOGQMET-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H54O4/c1-5-7-20-24-31-26(29)22-18-16-14-12-10-9-11-13-15-17-19-23-28(3,4)27(30)32-25-21-8-6-2/h5-25H2,1-4H3.
What are the key properties of dipentyl 2,2-dimethylhexadecanedioate?
dipentyl 2,2-dimethylhexadecanedioate has a molecular weight of 454.74 g/mol, XLogP of 8.55, 23 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dipentyl 2,2-dimethylhexadecanedioate is sourced from PubChem (CID 89463288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).