dibutyl 3-ethyltridecanedioate

C23H44O4 — CID 87116234

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

About dibutyl 3-ethyltridecanedioate

dibutyl 3-ethyltridecanedioate (PubChem CID 87116234) has the molecular formula C23H44O4 and a molecular weight of 384.60 g/mol. Its IUPAC name is dibutyl 3-ethyltridecanedioate.

Molecular Properties

Compound Namedibutyl 3-ethyltridecanedioate
PubChem CID87116234
Molecular FormulaC23H44O4
Molecular Weight384.60 g/mol
Exact Mass384.32
IUPAC Namedibutyl 3-ethyltridecanedioate
SMILESCCCCOC(=O)CCCCCCCCCC(CC)CC(=O)OCCCC
InChIInChI=1S/C23H44O4/c1-4-7-18-26-22(24)17-15-13-11-9-10-12-14-16-21(6-3)20-23(25)27-19-8-5-2/h21H,4-20H2,1-3H3
InChIKeyPTSUVPNJSQWNSS-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

dioctyl 3-ethyltridecanedioate
CID 87117223
dipropyl 3-ethylpentadecanedioate
CID 87116474
dipropyl 3-ethylicosanedioate
CID 87117792
7-ethylhexadecyl hexanoate
CID 141147025
13-heptanoyloxytridecyl 3-heptyldecanoate
CID 174194530
2-ethylhexyl 9-(3-ethylheptanoyloxy)nonanoate
CID 13071650
bis(5-methylhexyl) 3-ethyltridecanedioate
CID 87116784
bis(4-methylpentyl) 3-ethylpentadecanedioate
CID 87116900
dioctyl 4-ethyloctadecanedioate
CID 87117289
bis(2-ethylhexyl) 3-ethyltetradecanedioate
CID 89440286
butyl 3-dodecylheptadecanoate
CID 23148765
6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-(8-ethyldodecanoyloxy)hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoic acid
CID 88882594

Frequently Asked Questions

What is the IUPAC name of dibutyl 3-ethyltridecanedioate?
The IUPAC name of dibutyl 3-ethyltridecanedioate (CID 87116234) is dibutyl 3-ethyltridecanedioate.
What is the SMILES notation for dibutyl 3-ethyltridecanedioate?
The canonical SMILES for dibutyl 3-ethyltridecanedioate is CCCCOC(=O)CCCCCCCCCC(CC)CC(=O)OCCCC.
What is the InChIKey of dibutyl 3-ethyltridecanedioate?
The InChIKey is PTSUVPNJSQWNSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H44O4/c1-4-7-18-26-22(24)17-15-13-11-9-10-12-14-16-21(6-3)20-23(25)27-19-8-5-2/h21H,4-20H2,1-3H3.
What are the key properties of dibutyl 3-ethyltridecanedioate?
dibutyl 3-ethyltridecanedioate 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 dibutyl 3-ethyltridecanedioate is sourced from PubChem (CID 87116234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).