3-ethyl-2-octadec-9-enoxybenzoic acid

C27H44O3 — CID 70303755

IUPAC3-ethyl-2-octadec-9-enoxybenzoic acid
SMILESCCCCCCCCC=CCCCCCCCCOc1c(CC)cccc1C(=O)O
InChIInChI=1S/C27H44O3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-30-26-24(4-2)21-20-22-25(26)27(28)29/h11-12,20-22H,3-10,13-19,23H2,1-2H3,(H,28,29)
InChIKeyWLFOJOYSFFKOEZ-UHFFFAOYSA-N
MW416.65 g/mol
LogP8.36
Rot. Bonds19

About 3-ethyl-2-octadec-9-enoxybenzoic acid

3-ethyl-2-octadec-9-enoxybenzoic acid (PubChem CID 70303755) has the molecular formula C27H44O3 and a molecular weight of 416.65 g/mol. Its IUPAC name is 3-ethyl-2-octadec-9-enoxybenzoic acid.

Molecular Properties

Compound Name3-ethyl-2-octadec-9-enoxybenzoic acid
PubChem CID70303755
Molecular FormulaC27H44O3
Molecular Weight416.65 g/mol
Exact Mass416.33
IUPAC Name3-ethyl-2-octadec-9-enoxybenzoic acid
SMILESCCCCCCCCC=CCCCCCCCCOc1c(CC)cccc1C(=O)O
InChIInChI=1S/C27H44O3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-30-26-24(4-2)21-20-22-25(26)27(28)29/h11-12,20-22H,3-10,13-19,23H2,1-2H3,(H,28,29)
InChIKeyWLFOJOYSFFKOEZ-UHFFFAOYSA-N
XLogP8.36
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.65
LogP ≤ 58.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-butoxy-3-butylbenzoic acid
CID 22223226
2-heptoxy-3-methylbenzoic acid
CID 54560597
3-chloro-2-heptoxybenzoic acid
CID 112611877
2-nonadec-9-enoxycarbonylbenzoic acid
CID 66690884
3-amino-2-pentoxybenzoic acid
CID 112579762
3-hexyl-2-methoxybenzoic acid
CID 90189065
2-butoxy-3-fluorobenzoic acid
CID 62648647
3,4-bis(octadec-9-enoxy)benzoic acid
CID 67144048
CID 174953197
CID 174953197
1-iodosyl-5-octadec-7-enylnaphthalene-2-carboxylic acid
CID 74043811
2-hydroxy-3-triacontoxybenzoic acid
CID 70421879
3-hexoxy-2-methylbenzoic acid
CID 82826739

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-octadec-9-enoxybenzoic acid?
The IUPAC name of 3-ethyl-2-octadec-9-enoxybenzoic acid (CID 70303755) is 3-ethyl-2-octadec-9-enoxybenzoic acid.
What is the SMILES notation for 3-ethyl-2-octadec-9-enoxybenzoic acid?
The canonical SMILES for 3-ethyl-2-octadec-9-enoxybenzoic acid is CCCCCCCCC=CCCCCCCCCOc1c(CC)cccc1C(=O)O.
What is the InChIKey of 3-ethyl-2-octadec-9-enoxybenzoic acid?
The InChIKey is WLFOJOYSFFKOEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44O3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-30-26-24(4-2)21-20-22-25(26)27(28)29/h11-12,20-22H,3-10,13-19,23H2,1-2H3,(H,28,29).
What are the key properties of 3-ethyl-2-octadec-9-enoxybenzoic acid?
3-ethyl-2-octadec-9-enoxybenzoic acid has a molecular weight of 416.65 g/mol, XLogP of 8.36, 19 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-octadec-9-enoxybenzoic acid is sourced from PubChem (CID 70303755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).