3-(5,9-diethyl-7-methyltridecan-7-yl)hexadecanedioic acid

C34H66O4 — CID 87116485

IUPAC3-(5,9-diethyl-7-methyltridecan-7-yl)hexadecanedioic acid
SMILESCCCCC(CC)CC(C)(CC(CC)CCCC)C(CCCCCCCCCCCCC(=O)O)CC(=O)O
InChIInChI=1S/C34H66O4/c1-6-10-22-29(8-3)27-34(5,28-30(9-4)23-11-7-2)31(26-33(37)38)24-20-18-16-14-12-13-15-17-19-21-25-32(35)36/h29-31H,6-28H2,1-5H3,(H,35,36)(H,37,38)
InChIKeyCLKKWIYNMSYSGD-UHFFFAOYSA-N
MW538.90 g/mol
LogP11.06
Rot. Bonds28

About 3-(5,9-diethyl-7-methyltridecan-7-yl)hexadecanedioic acid

3-(5,9-diethyl-7-methyltridecan-7-yl)hexadecanedioic acid (PubChem CID 87116485) has the molecular formula C34H66O4 and a molecular weight of 538.90 g/mol. Its IUPAC name is 3-(5,9-diethyl-7-methyltridecan-7-yl)hexadecanedioic acid.

Molecular Properties

Compound Name3-(5,9-diethyl-7-methyltridecan-7-yl)hexadecanedioic acid
PubChem CID87116485
Molecular FormulaC34H66O4
Molecular Weight538.90 g/mol
Exact Mass538.50
IUPAC Name3-(5,9-diethyl-7-methyltridecan-7-yl)hexadecanedioic acid
SMILESCCCCC(CC)CC(C)(CC(CC)CCCC)C(CCCCCCCCCCCCC(=O)O)CC(=O)O
InChIInChI=1S/C34H66O4/c1-6-10-22-29(8-3)27-34(5,28-30(9-4)23-11-7-2)31(26-33(37)38)24-20-18-16-14-12-13-15-17-19-21-25-32(35)36/h29-31H,6-28H2,1-5H3,(H,35,36)(H,37,38)
InChIKeyCLKKWIYNMSYSGD-UHFFFAOYSA-N
XLogP11.06
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds28
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.90
LogP ≤ 511.06
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

9-ethyloctadecanoic acid
CID 11045212
7-ethyldodecanoic acid
CID 5282689
2,3-bis(2-ethylhexyl)-2-propan-2-ylheptadecanedioic acid
CID 87116772
3-(5,9-diethyltridecan-7-yl)nonadecanedioic acid
CID 87117894
2,2-bis(2-ethylhexyl)icosanedioic acid
CID 87117283
decanedioic acid;bis(2-ethylhexan-1-ol)
CID 161114783
5,5-bis(2-ethylhexyl)nonanedioic acid
CID 141156273
23-pentylpentatetracontanedioic acid
CID 141048477
azane;7-ethyloctadecanedioic acid
CID 173365453
10-hexyloctadecanoic acid
CID 91174619
2,3-dibutyl-2-ethylhexadecanedioic acid
CID 174745353
2,2,3-tris(2-ethylhexyl)pentanedioic acid
CID 87841411

Frequently Asked Questions

What is the IUPAC name of 3-(5,9-diethyl-7-methyltridecan-7-yl)hexadecanedioic acid?
The IUPAC name of 3-(5,9-diethyl-7-methyltridecan-7-yl)hexadecanedioic acid (CID 87116485) is 3-(5,9-diethyl-7-methyltridecan-7-yl)hexadecanedioic acid.
What is the SMILES notation for 3-(5,9-diethyl-7-methyltridecan-7-yl)hexadecanedioic acid?
The canonical SMILES for 3-(5,9-diethyl-7-methyltridecan-7-yl)hexadecanedioic acid is CCCCC(CC)CC(C)(CC(CC)CCCC)C(CCCCCCCCCCCCC(=O)O)CC(=O)O.
What is the InChIKey of 3-(5,9-diethyl-7-methyltridecan-7-yl)hexadecanedioic acid?
The InChIKey is CLKKWIYNMSYSGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H66O4/c1-6-10-22-29(8-3)27-34(5,28-30(9-4)23-11-7-2)31(26-33(37)38)24-20-18-16-14-12-13-15-17-19-21-25-32(35)36/h29-31H,6-28H2,1-5H3,(H,35,36)(H,37,38).
What are the key properties of 3-(5,9-diethyl-7-methyltridecan-7-yl)hexadecanedioic acid?
3-(5,9-diethyl-7-methyltridecan-7-yl)hexadecanedioic acid has a molecular weight of 538.90 g/mol, XLogP of 11.06, 28 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5,9-diethyl-7-methyltridecan-7-yl)hexadecanedioic acid is sourced from PubChem (CID 87116485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).