2-(5,9-diethyltridecan-7-yl)tetradecanedioic acid

C31H60O4 — CID 87116284

IUPAC2-(5,9-diethyltridecan-7-yl)tetradecanedioic acid
SMILESCCCCC(CC)CC(CC(CC)CCCC)C(CCCCCCCCCCCC(=O)O)C(=O)O
InChIInChI=1S/C31H60O4/c1-5-9-20-26(7-3)24-28(25-27(8-4)21-10-6-2)29(31(34)35)22-18-16-14-12-11-13-15-17-19-23-30(32)33/h26-29H,5-25H2,1-4H3,(H,32,33)(H,34,35)
InChIKeyQNSWTKMLUULORU-UHFFFAOYSA-N
MW496.82 g/mol
LogP9.89
Rot. Bonds26

About 2-(5,9-diethyltridecan-7-yl)tetradecanedioic acid

2-(5,9-diethyltridecan-7-yl)tetradecanedioic acid (PubChem CID 87116284) has the molecular formula C31H60O4 and a molecular weight of 496.82 g/mol. Its IUPAC name is 2-(5,9-diethyltridecan-7-yl)tetradecanedioic acid.

Molecular Properties

Compound Name2-(5,9-diethyltridecan-7-yl)tetradecanedioic acid
PubChem CID87116284
Molecular FormulaC31H60O4
Molecular Weight496.82 g/mol
Exact Mass496.45
IUPAC Name2-(5,9-diethyltridecan-7-yl)tetradecanedioic acid
SMILESCCCCC(CC)CC(CC(CC)CCCC)C(CCCCCCCCCCCC(=O)O)C(=O)O
InChIInChI=1S/C31H60O4/c1-5-9-20-26(7-3)24-28(25-27(8-4)21-10-6-2)29(31(34)35)22-18-16-14-12-11-13-15-17-19-23-30(32)33/h26-29H,5-25H2,1-4H3,(H,32,33)(H,34,35)
InChIKeyQNSWTKMLUULORU-UHFFFAOYSA-N
XLogP9.89
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds26
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.82
LogP ≤ 59.89
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

3-(5,9-diethyltridecan-7-yl)nonadecanedioic acid
CID 87117894
7-ethyldodecanoic acid
CID 5282689
9-ethyloctadecanoic acid
CID 11045212
2-nonan-5-ylhexanedioic acid
CID 19830332
decanedioic acid;bis(2-ethylhexan-1-ol)
CID 161114783
23-pentylpentatetracontanedioic acid
CID 141048477
10-hexyloctadecanoic acid
CID 91174619
azane;7-ethyloctadecanedioic acid
CID 173365453
6-ethylnonanoic acid
CID 19689071
5-ethyldecanedioic acid
CID 54495296
hexadecane-1,6,7,16-tetracarboxylic acid
CID 90941074
2-butan-2-yloctanedioic acid
CID 54043997

Frequently Asked Questions

What is the IUPAC name of 2-(5,9-diethyltridecan-7-yl)tetradecanedioic acid?
The IUPAC name of 2-(5,9-diethyltridecan-7-yl)tetradecanedioic acid (CID 87116284) is 2-(5,9-diethyltridecan-7-yl)tetradecanedioic acid.
What is the SMILES notation for 2-(5,9-diethyltridecan-7-yl)tetradecanedioic acid?
The canonical SMILES for 2-(5,9-diethyltridecan-7-yl)tetradecanedioic acid is CCCCC(CC)CC(CC(CC)CCCC)C(CCCCCCCCCCCC(=O)O)C(=O)O.
What is the InChIKey of 2-(5,9-diethyltridecan-7-yl)tetradecanedioic acid?
The InChIKey is QNSWTKMLUULORU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H60O4/c1-5-9-20-26(7-3)24-28(25-27(8-4)21-10-6-2)29(31(34)35)22-18-16-14-12-11-13-15-17-19-23-30(32)33/h26-29H,5-25H2,1-4H3,(H,32,33)(H,34,35).
What are the key properties of 2-(5,9-diethyltridecan-7-yl)tetradecanedioic acid?
2-(5,9-diethyltridecan-7-yl)tetradecanedioic acid has a molecular weight of 496.82 g/mol, XLogP of 9.89, 26 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,9-diethyltridecan-7-yl)tetradecanedioic acid is sourced from PubChem (CID 87116284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).