3-ethyl-2-methyl-4-prop-2-enoxy-5-propylbenzoic acid

C16H22O3 — CID 3022100

IUPAC3-ethyl-2-methyl-4-prop-2-enoxy-5-propylbenzoic acid
SMILESC=CCOc1c(CCC)cc(C(=O)O)c(C)c1CC
InChIInChI=1S/C16H22O3/c1-5-8-12-10-14(16(17)18)11(4)13(7-3)15(12)19-9-6-2/h6,10H,2,5,7-9H2,1,3-4H3,(H,17,18)
InChIKeyNCUCDFZBAOBFRB-UHFFFAOYSA-N
MW262.35 g/mol
LogP3.77
Rot. Bonds7

About 3-ethyl-2-methyl-4-prop-2-enoxy-5-propylbenzoic acid

3-ethyl-2-methyl-4-prop-2-enoxy-5-propylbenzoic acid (PubChem CID 3022100) has the molecular formula C16H22O3 and a molecular weight of 262.35 g/mol. Its IUPAC name is 3-ethyl-2-methyl-4-prop-2-enoxy-5-propylbenzoic acid.

Molecular Properties

Compound Name3-ethyl-2-methyl-4-prop-2-enoxy-5-propylbenzoic acid
PubChem CID3022100
Molecular FormulaC16H22O3
Molecular Weight262.35 g/mol
Exact Mass262.16
IUPAC Name3-ethyl-2-methyl-4-prop-2-enoxy-5-propylbenzoic acid
SMILESC=CCOc1c(CCC)cc(C(=O)O)c(C)c1CC
InChIInChI=1S/C16H22O3/c1-5-8-12-10-14(16(17)18)11(4)13(7-3)15(12)19-9-6-2/h6,10H,2,5,7-9H2,1,3-4H3,(H,17,18)
InChIKeyNCUCDFZBAOBFRB-UHFFFAOYSA-N
XLogP3.77
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-methyl-4-prop-2-enoxy-5-propylbenzoic acid?
The IUPAC name of 3-ethyl-2-methyl-4-prop-2-enoxy-5-propylbenzoic acid (CID 3022100) is 3-ethyl-2-methyl-4-prop-2-enoxy-5-propylbenzoic acid.
What is the SMILES notation for 3-ethyl-2-methyl-4-prop-2-enoxy-5-propylbenzoic acid?
The canonical SMILES for 3-ethyl-2-methyl-4-prop-2-enoxy-5-propylbenzoic acid is C=CCOc1c(CCC)cc(C(=O)O)c(C)c1CC.
What is the InChIKey of 3-ethyl-2-methyl-4-prop-2-enoxy-5-propylbenzoic acid?
The InChIKey is NCUCDFZBAOBFRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O3/c1-5-8-12-10-14(16(17)18)11(4)13(7-3)15(12)19-9-6-2/h6,10H,2,5,7-9H2,1,3-4H3,(H,17,18).
What are the key properties of 3-ethyl-2-methyl-4-prop-2-enoxy-5-propylbenzoic acid?
3-ethyl-2-methyl-4-prop-2-enoxy-5-propylbenzoic acid has a molecular weight of 262.35 g/mol, XLogP of 3.77, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-methyl-4-prop-2-enoxy-5-propylbenzoic acid is sourced from PubChem (CID 3022100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).