dipropyl 3-ethylicosanedioate

C28H54O4 — CID 87117792

IUPACdipropyl 3-ethylicosanedioate
SMILESCCCOC(=O)CCCCCCCCCCCCCCCCC(CC)CC(=O)OCCC
InChIInChI=1S/C28H54O4/c1-4-23-31-27(29)22-20-18-16-14-12-10-8-7-9-11-13-15-17-19-21-26(6-3)25-28(30)32-24-5-2/h26H,4-25H2,1-3H3
InChIKeySMNMHGLHSRNHLE-UHFFFAOYSA-N
MW454.74 g/mol
LogP8.55
Rot. Bonds24

About dipropyl 3-ethylicosanedioate

dipropyl 3-ethylicosanedioate (PubChem CID 87117792) has the molecular formula C28H54O4 and a molecular weight of 454.74 g/mol. Its IUPAC name is dipropyl 3-ethylicosanedioate.

Molecular Properties

Compound Namedipropyl 3-ethylicosanedioate
PubChem CID87117792
Molecular FormulaC28H54O4
Molecular Weight454.74 g/mol
Exact Mass454.40
IUPAC Namedipropyl 3-ethylicosanedioate
SMILESCCCOC(=O)CCCCCCCCCCCCCCCCC(CC)CC(=O)OCCC
InChIInChI=1S/C28H54O4/c1-4-23-31-27(29)22-20-18-16-14-12-10-8-7-9-11-13-15-17-19-21-26(6-3)25-28(30)32-24-5-2/h26H,4-25H2,1-3H3
InChIKeySMNMHGLHSRNHLE-UHFFFAOYSA-N
XLogP8.55
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds24
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

dipropyl 3-ethylpentadecanedioate
CID 87116474
dibutyl 3-ethyltridecanedioate
CID 87116234
dioctyl 3-ethyltridecanedioate
CID 87117223
bis(5-methylhexyl) 3-ethyltridecanedioate
CID 87116784
bis(4-methylpentyl) 3-ethylpentadecanedioate
CID 87116900
bis(2-ethylhexyl) 3-ethyltetradecanedioate
CID 89440286
7-ethylhexadecyl hexanoate
CID 141147025
13-heptanoyloxytridecyl 3-heptyldecanoate
CID 174194530
2-ethylhexyl 9-(3-ethylheptanoyloxy)nonanoate
CID 13071650
dipropyl 2-methylnonadecanedioate
CID 87117372
dipropyl 2-methylpentadecanedioate
CID 87116144
dipropyl 2-methyloctadecanedioate
CID 87117786

Frequently Asked Questions

What is the IUPAC name of dipropyl 3-ethylicosanedioate?
The IUPAC name of dipropyl 3-ethylicosanedioate (CID 87117792) is dipropyl 3-ethylicosanedioate.
What is the SMILES notation for dipropyl 3-ethylicosanedioate?
The canonical SMILES for dipropyl 3-ethylicosanedioate is CCCOC(=O)CCCCCCCCCCCCCCCCC(CC)CC(=O)OCCC.
What is the InChIKey of dipropyl 3-ethylicosanedioate?
The InChIKey is SMNMHGLHSRNHLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H54O4/c1-4-23-31-27(29)22-20-18-16-14-12-10-8-7-9-11-13-15-17-19-21-26(6-3)25-28(30)32-24-5-2/h26H,4-25H2,1-3H3.
What are the key properties of dipropyl 3-ethylicosanedioate?
dipropyl 3-ethylicosanedioate has a molecular weight of 454.74 g/mol, XLogP of 8.55, 24 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dipropyl 3-ethylicosanedioate is sourced from PubChem (CID 87117792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).