dioctyl 3-ethyltridecanedioate

C31H60O4 — CID 87117223

IUPACdioctyl 3-ethyltridecanedioate
SMILESCCCCCCCCOC(=O)CCCCCCCCCC(CC)CC(=O)OCCCCCCCC
InChIInChI=1S/C31H60O4/c1-4-7-9-11-18-22-26-34-30(32)25-21-17-15-13-14-16-20-24-29(6-3)28-31(33)35-27-23-19-12-10-8-5-2/h29H,4-28H2,1-3H3
InChIKeyJQULHUMHGUBEBT-UHFFFAOYSA-N
MW496.82 g/mol
LogP9.72
Rot. Bonds27

About dioctyl 3-ethyltridecanedioate

dioctyl 3-ethyltridecanedioate (PubChem CID 87117223) has the molecular formula C31H60O4 and a molecular weight of 496.82 g/mol. Its IUPAC name is dioctyl 3-ethyltridecanedioate.

Molecular Properties

Compound Namedioctyl 3-ethyltridecanedioate
PubChem CID87117223
Molecular FormulaC31H60O4
Molecular Weight496.82 g/mol
Exact Mass496.45
IUPAC Namedioctyl 3-ethyltridecanedioate
SMILESCCCCCCCCOC(=O)CCCCCCCCCC(CC)CC(=O)OCCCCCCCC
InChIInChI=1S/C31H60O4/c1-4-7-9-11-18-22-26-34-30(32)25-21-17-15-13-14-16-20-24-29(6-3)28-31(33)35-27-23-19-12-10-8-5-2/h29H,4-28H2,1-3H3
InChIKeyJQULHUMHGUBEBT-UHFFFAOYSA-N
XLogP9.72
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds27
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.82
LogP ≤ 59.72
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

dibutyl 3-ethyltridecanedioate
CID 87116234
7-ethylhexadecyl hexanoate
CID 141147025
13-heptanoyloxytridecyl 3-heptyldecanoate
CID 174194530
dioctyl 4-ethyloctadecanedioate
CID 87117289
dipropyl 3-ethylpentadecanedioate
CID 87116474
dipropyl 3-ethylicosanedioate
CID 87117792
2-ethylhexyl 9-(3-ethylheptanoyloxy)nonanoate
CID 13071650
bis(5-methylhexyl) 3-ethyltridecanedioate
CID 87116784
bis(4-methylpentyl) 3-ethylpentadecanedioate
CID 87116900
bis(2-ethylhexyl) decanedioate;dinonyl hexanedioate
CID 23616703
7-O-(2-ethylhexyl) 1-O-tetradecyl heptanedioate
CID 91717937
6-O-(2-ethylhexyl) 1-O-tetradecyl hexanedioate
CID 91713297

Frequently Asked Questions

What is the IUPAC name of dioctyl 3-ethyltridecanedioate?
The IUPAC name of dioctyl 3-ethyltridecanedioate (CID 87117223) is dioctyl 3-ethyltridecanedioate.
What is the SMILES notation for dioctyl 3-ethyltridecanedioate?
The canonical SMILES for dioctyl 3-ethyltridecanedioate is CCCCCCCCOC(=O)CCCCCCCCCC(CC)CC(=O)OCCCCCCCC.
What is the InChIKey of dioctyl 3-ethyltridecanedioate?
The InChIKey is JQULHUMHGUBEBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H60O4/c1-4-7-9-11-18-22-26-34-30(32)25-21-17-15-13-14-16-20-24-29(6-3)28-31(33)35-27-23-19-12-10-8-5-2/h29H,4-28H2,1-3H3.
What are the key properties of dioctyl 3-ethyltridecanedioate?
dioctyl 3-ethyltridecanedioate has a molecular weight of 496.82 g/mol, XLogP of 9.72, 27 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dioctyl 3-ethyltridecanedioate is sourced from PubChem (CID 87117223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).