3-ethyl-2-octadecylpentanedioic acid

C25H48O4 — CID 139935134

IUPAC3-ethyl-2-octadecylpentanedioic acid
SMILESCCCCCCCCCCCCCCCCCCC(C(=O)O)C(CC)CC(=O)O
InChIInChI=1S/C25H48O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(25(28)29)22(4-2)21-24(26)27/h22-23H,3-21H2,1-2H3,(H,26,27)(H,28,29)
InChIKeyIWRTVJNTAIAXMS-UHFFFAOYSA-N
MW412.66 g/mol
LogP7.84
Rot. Bonds22

About 3-ethyl-2-octadecylpentanedioic acid

3-ethyl-2-octadecylpentanedioic acid (PubChem CID 139935134) has the molecular formula C25H48O4 and a molecular weight of 412.66 g/mol. Its IUPAC name is 3-ethyl-2-octadecylpentanedioic acid.

Molecular Properties

Compound Name3-ethyl-2-octadecylpentanedioic acid
PubChem CID139935134
Molecular FormulaC25H48O4
Molecular Weight412.66 g/mol
Exact Mass412.36
IUPAC Name3-ethyl-2-octadecylpentanedioic acid
SMILESCCCCCCCCCCCCCCCCCCC(C(=O)O)C(CC)CC(=O)O
InChIInChI=1S/C25H48O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(25(28)29)22(4-2)21-24(26)27/h22-23H,3-21H2,1-2H3,(H,26,27)(H,28,29)
InChIKeyIWRTVJNTAIAXMS-UHFFFAOYSA-N
XLogP7.84
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.66
LogP ≤ 57.84
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-icosan-9-ylhexadecanoic acid
CID 87113563
2-octadecan-9-ylhexadecanoic acid
CID 87963385
2-decyl-3-hexyldodecanoic acid
CID 23064818
2-octadecan-7-ylhexadecanoic acid
CID 57023250
3-hexadecyl-2-tetradecylicosanoic acid
CID 87374965
2,3-di(icosyl)butanedioic acid
CID 140519407
2-hexadecyl-3-octadecylbutanedioic acid
CID 21183607
3,4-dibutyloctadecanoic acid
CID 91161686
9-hydroxy-2,16-di(pentadecan-8-yl)heptadecanedioic acid
CID 172740616
2-butan-2-ylpentadecanoic acid
CID 87442316
2-(6-bromohexyl)-3-octylundecanoic acid
CID 172859038
3-ethyl-2-(hydroxymethyl)octanoic acid
CID 87114764

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-octadecylpentanedioic acid?
The IUPAC name of 3-ethyl-2-octadecylpentanedioic acid (CID 139935134) is 3-ethyl-2-octadecylpentanedioic acid.
What is the SMILES notation for 3-ethyl-2-octadecylpentanedioic acid?
The canonical SMILES for 3-ethyl-2-octadecylpentanedioic acid is CCCCCCCCCCCCCCCCCCC(C(=O)O)C(CC)CC(=O)O.
What is the InChIKey of 3-ethyl-2-octadecylpentanedioic acid?
The InChIKey is IWRTVJNTAIAXMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H48O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(25(28)29)22(4-2)21-24(26)27/h22-23H,3-21H2,1-2H3,(H,26,27)(H,28,29).
What are the key properties of 3-ethyl-2-octadecylpentanedioic acid?
3-ethyl-2-octadecylpentanedioic acid has a molecular weight of 412.66 g/mol, XLogP of 7.84, 22 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-octadecylpentanedioic acid is sourced from PubChem (CID 139935134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).