dipropyl 3-ethylpentadecanedioate

C23H44O4 — CID 87116474

IUPACdipropyl 3-ethylpentadecanedioate
SMILESCCCOC(=O)CCCCCCCCCCCC(CC)CC(=O)OCCC
InChIInChI=1S/C23H44O4/c1-4-18-26-22(24)17-15-13-11-9-7-8-10-12-14-16-21(6-3)20-23(25)27-19-5-2/h21H,4-20H2,1-3H3
InChIKeyMYTVINDGMLKMAD-UHFFFAOYSA-N
MW384.60 g/mol
LogP6.60
Rot. Bonds19

About dipropyl 3-ethylpentadecanedioate

dipropyl 3-ethylpentadecanedioate (PubChem CID 87116474) has the molecular formula C23H44O4 and a molecular weight of 384.60 g/mol. Its IUPAC name is dipropyl 3-ethylpentadecanedioate.

Molecular Properties

Compound Namedipropyl 3-ethylpentadecanedioate
PubChem CID87116474
Molecular FormulaC23H44O4
Molecular Weight384.60 g/mol
Exact Mass384.32
IUPAC Namedipropyl 3-ethylpentadecanedioate
SMILESCCCOC(=O)CCCCCCCCCCCC(CC)CC(=O)OCCC
InChIInChI=1S/C23H44O4/c1-4-18-26-22(24)17-15-13-11-9-7-8-10-12-14-16-21(6-3)20-23(25)27-19-5-2/h21H,4-20H2,1-3H3
InChIKeyMYTVINDGMLKMAD-UHFFFAOYSA-N
XLogP6.60
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.60
LogP ≤ 56.60
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-ethylicosanedioate
CID 87117792
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-ethylpentadecanedioate?
The IUPAC name of dipropyl 3-ethylpentadecanedioate (CID 87116474) is dipropyl 3-ethylpentadecanedioate.
What is the SMILES notation for dipropyl 3-ethylpentadecanedioate?
The canonical SMILES for dipropyl 3-ethylpentadecanedioate is CCCOC(=O)CCCCCCCCCCCC(CC)CC(=O)OCCC.
What is the InChIKey of dipropyl 3-ethylpentadecanedioate?
The InChIKey is MYTVINDGMLKMAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H44O4/c1-4-18-26-22(24)17-15-13-11-9-7-8-10-12-14-16-21(6-3)20-23(25)27-19-5-2/h21H,4-20H2,1-3H3.
What are the key properties of dipropyl 3-ethylpentadecanedioate?
dipropyl 3-ethylpentadecanedioate has a molecular weight of 384.60 g/mol, XLogP of 6.60, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dipropyl 3-ethylpentadecanedioate is sourced from PubChem (CID 87116474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).