3-(2-carboxyprop-2-enoxy)-5-ethyl-3-(2-ethylhexyl)-2-methylidenenonanoic acid

C24H42O5 — CID 87077014

IUPAC3-(2-carboxyprop-2-enoxy)-5-ethyl-3-(2-ethylhexyl)-2-methylidenenonanoic acid
SMILESC=C(COC(CC(CC)CCCC)(CC(CC)CCCC)C(=C)C(=O)O)C(=O)O
InChIInChI=1S/C24H42O5/c1-7-11-13-20(9-3)15-24(19(6)23(27)28,29-17-18(5)22(25)26)16-21(10-4)14-12-8-2/h20-21H,5-17H2,1-4H3,(H,25,26)(H,27,28)
InChIKeyCZLSDHAZBGXOIZ-UHFFFAOYSA-N
MW410.60 g/mol
LogP6.24
Rot. Bonds18

About 3-(2-carboxyprop-2-enoxy)-5-ethyl-3-(2-ethylhexyl)-2-methylidenenonanoic acid

3-(2-carboxyprop-2-enoxy)-5-ethyl-3-(2-ethylhexyl)-2-methylidenenonanoic acid (PubChem CID 87077014) has the molecular formula C24H42O5 and a molecular weight of 410.60 g/mol. Its IUPAC name is 3-(2-carboxyprop-2-enoxy)-5-ethyl-3-(2-ethylhexyl)-2-methylidenenonanoic acid.

Molecular Properties

Compound Name3-(2-carboxyprop-2-enoxy)-5-ethyl-3-(2-ethylhexyl)-2-methylidenenonanoic acid
PubChem CID87077014
Molecular FormulaC24H42O5
Molecular Weight410.60 g/mol
Exact Mass410.30
IUPAC Name3-(2-carboxyprop-2-enoxy)-5-ethyl-3-(2-ethylhexyl)-2-methylidenenonanoic acid
SMILESC=C(COC(CC(CC)CCCC)(CC(CC)CCCC)C(=C)C(=O)O)C(=O)O
InChIInChI=1S/C24H42O5/c1-7-11-13-20(9-3)15-24(19(6)23(27)28,29-17-18(5)22(25)26)16-21(10-4)14-12-8-2/h20-21H,5-17H2,1-4H3,(H,25,26)(H,27,28)
InChIKeyCZLSDHAZBGXOIZ-UHFFFAOYSA-N
XLogP6.24
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.60
LogP ≤ 56.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-carboxyprop-2-enoxy)-5-ethyl-3-(2-ethylhexyl)-2-methylidenenonanoic acid?
The IUPAC name of 3-(2-carboxyprop-2-enoxy)-5-ethyl-3-(2-ethylhexyl)-2-methylidenenonanoic acid (CID 87077014) is 3-(2-carboxyprop-2-enoxy)-5-ethyl-3-(2-ethylhexyl)-2-methylidenenonanoic acid.
What is the SMILES notation for 3-(2-carboxyprop-2-enoxy)-5-ethyl-3-(2-ethylhexyl)-2-methylidenenonanoic acid?
The canonical SMILES for 3-(2-carboxyprop-2-enoxy)-5-ethyl-3-(2-ethylhexyl)-2-methylidenenonanoic acid is C=C(COC(CC(CC)CCCC)(CC(CC)CCCC)C(=C)C(=O)O)C(=O)O.
What is the InChIKey of 3-(2-carboxyprop-2-enoxy)-5-ethyl-3-(2-ethylhexyl)-2-methylidenenonanoic acid?
The InChIKey is CZLSDHAZBGXOIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42O5/c1-7-11-13-20(9-3)15-24(19(6)23(27)28,29-17-18(5)22(25)26)16-21(10-4)14-12-8-2/h20-21H,5-17H2,1-4H3,(H,25,26)(H,27,28).
What are the key properties of 3-(2-carboxyprop-2-enoxy)-5-ethyl-3-(2-ethylhexyl)-2-methylidenenonanoic acid?
3-(2-carboxyprop-2-enoxy)-5-ethyl-3-(2-ethylhexyl)-2-methylidenenonanoic acid has a molecular weight of 410.60 g/mol, XLogP of 6.24, 18 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-carboxyprop-2-enoxy)-5-ethyl-3-(2-ethylhexyl)-2-methylidenenonanoic acid is sourced from PubChem (CID 87077014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).