3-(5,9-diethyltridecan-7-yl)nonadecanedioic acid

C36H70O4 — CID 87117894

IUPAC3-(5,9-diethyltridecan-7-yl)nonadecanedioic acid
SMILESCCCCC(CC)CC(CC(CC)CCCC)C(CCCCCCCCCCCCCCCC(=O)O)CC(=O)O
InChIInChI=1S/C36H70O4/c1-5-9-24-31(7-3)28-34(29-32(8-4)25-10-6-2)33(30-36(39)40)26-22-20-18-16-14-12-11-13-15-17-19-21-23-27-35(37)38/h31-34H,5-30H2,1-4H3,(H,37,38)(H,39,40)
InChIKeyLMENYVPVGRNKOA-UHFFFAOYSA-N
MW566.95 g/mol
LogP11.84
Rot. Bonds31

About 3-(5,9-diethyltridecan-7-yl)nonadecanedioic acid

3-(5,9-diethyltridecan-7-yl)nonadecanedioic acid (PubChem CID 87117894) has the molecular formula C36H70O4 and a molecular weight of 566.95 g/mol. Its IUPAC name is 3-(5,9-diethyltridecan-7-yl)nonadecanedioic acid.

Molecular Properties

Compound Name3-(5,9-diethyltridecan-7-yl)nonadecanedioic acid
PubChem CID87117894
Molecular FormulaC36H70O4
Molecular Weight566.95 g/mol
Exact Mass566.53
IUPAC Name3-(5,9-diethyltridecan-7-yl)nonadecanedioic acid
SMILESCCCCC(CC)CC(CC(CC)CCCC)C(CCCCCCCCCCCCCCCC(=O)O)CC(=O)O
InChIInChI=1S/C36H70O4/c1-5-9-24-31(7-3)28-34(29-32(8-4)25-10-6-2)33(30-36(39)40)26-22-20-18-16-14-12-11-13-15-17-19-21-23-27-35(37)38/h31-34H,5-30H2,1-4H3,(H,37,38)(H,39,40)
InChIKeyLMENYVPVGRNKOA-UHFFFAOYSA-N
XLogP11.84
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds31
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.95
LogP ≤ 511.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(5,9-diethyltridecan-7-yl)tetradecanedioic acid
CID 87116284
9-ethyloctadecanoic acid
CID 11045212
7-ethyldodecanoic acid
CID 5282689
3,4-dibutyloctadecanoic acid
CID 91161686
decanedioic acid;bis(2-ethylhexan-1-ol)
CID 161114783
3,4-diethylnonanedioic acid
CID 89315714
3-(1-hydroxynonyl)undecanedioic acid
CID 20572461
23-pentylpentatetracontanedioic acid
CID 141048477
10-hexyloctadecanoic acid
CID 91174619
azane;7-ethyloctadecanedioic acid
CID 173365453
3-(5,9-diethyl-7-methyltridecan-7-yl)hexadecanedioic acid
CID 87116485
6-ethylnonanoic acid
CID 19689071

Frequently Asked Questions

What is the IUPAC name of 3-(5,9-diethyltridecan-7-yl)nonadecanedioic acid?
The IUPAC name of 3-(5,9-diethyltridecan-7-yl)nonadecanedioic acid (CID 87117894) is 3-(5,9-diethyltridecan-7-yl)nonadecanedioic acid.
What is the SMILES notation for 3-(5,9-diethyltridecan-7-yl)nonadecanedioic acid?
The canonical SMILES for 3-(5,9-diethyltridecan-7-yl)nonadecanedioic acid is CCCCC(CC)CC(CC(CC)CCCC)C(CCCCCCCCCCCCCCCC(=O)O)CC(=O)O.
What is the InChIKey of 3-(5,9-diethyltridecan-7-yl)nonadecanedioic acid?
The InChIKey is LMENYVPVGRNKOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H70O4/c1-5-9-24-31(7-3)28-34(29-32(8-4)25-10-6-2)33(30-36(39)40)26-22-20-18-16-14-12-11-13-15-17-19-21-23-27-35(37)38/h31-34H,5-30H2,1-4H3,(H,37,38)(H,39,40).
What are the key properties of 3-(5,9-diethyltridecan-7-yl)nonadecanedioic acid?
3-(5,9-diethyltridecan-7-yl)nonadecanedioic acid has a molecular weight of 566.95 g/mol, XLogP of 11.84, 31 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5,9-diethyltridecan-7-yl)nonadecanedioic acid is sourced from PubChem (CID 87117894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).