4-[3-(3-chloropropoxy)-6-(1-hydroxyethyl)-2-propylphenoxy]-2-ethylbutanoic acid

C20H31ClO5 — CID 67807804

IUPAC4-[3-(3-chloropropoxy)-6-(1-hydroxyethyl)-2-propylphenoxy]-2-ethylbutanoic acid
SMILESCCCc1c(OCCCCl)ccc(C(C)O)c1OCCC(CC)C(=O)O
InChIInChI=1S/C20H31ClO5/c1-4-7-17-18(25-12-6-11-21)9-8-16(14(3)22)19(17)26-13-10-15(5-2)20(23)24/h8-9,14-15,22H,4-7,10-13H2,1-3H3,(H,23,24)
InChIKeyKPBFZUYDDLLHRO-UHFFFAOYSA-N
MW386.92 g/mol
LogP4.58
Rot. Bonds13

About 4-[3-(3-chloropropoxy)-6-(1-hydroxyethyl)-2-propylphenoxy]-2-ethylbutanoic acid

4-[3-(3-chloropropoxy)-6-(1-hydroxyethyl)-2-propylphenoxy]-2-ethylbutanoic acid (PubChem CID 67807804) has the molecular formula C20H31ClO5 and a molecular weight of 386.92 g/mol. Its IUPAC name is 4-[3-(3-chloropropoxy)-6-(1-hydroxyethyl)-2-propylphenoxy]-2-ethylbutanoic acid.

Molecular Properties

Compound Name4-[3-(3-chloropropoxy)-6-(1-hydroxyethyl)-2-propylphenoxy]-2-ethylbutanoic acid
PubChem CID67807804
Molecular FormulaC20H31ClO5
Molecular Weight386.92 g/mol
Exact Mass386.19
IUPAC Name4-[3-(3-chloropropoxy)-6-(1-hydroxyethyl)-2-propylphenoxy]-2-ethylbutanoic acid
SMILESCCCc1c(OCCCCl)ccc(C(C)O)c1OCCC(CC)C(=O)O
InChIInChI=1S/C20H31ClO5/c1-4-7-17-18(25-12-6-11-21)9-8-16(14(3)22)19(17)26-13-10-15(5-2)20(23)24/h8-9,14-15,22H,4-7,10-13H2,1-3H3,(H,23,24)
InChIKeyKPBFZUYDDLLHRO-UHFFFAOYSA-N
XLogP4.58
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.92
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-chloropropoxy)-6-(1-hydroxyethyl)-2-propylphenoxy]-2-ethylbutanoic acid?
The IUPAC name of 4-[3-(3-chloropropoxy)-6-(1-hydroxyethyl)-2-propylphenoxy]-2-ethylbutanoic acid (CID 67807804) is 4-[3-(3-chloropropoxy)-6-(1-hydroxyethyl)-2-propylphenoxy]-2-ethylbutanoic acid.
What is the SMILES notation for 4-[3-(3-chloropropoxy)-6-(1-hydroxyethyl)-2-propylphenoxy]-2-ethylbutanoic acid?
The canonical SMILES for 4-[3-(3-chloropropoxy)-6-(1-hydroxyethyl)-2-propylphenoxy]-2-ethylbutanoic acid is CCCc1c(OCCCCl)ccc(C(C)O)c1OCCC(CC)C(=O)O.
What is the InChIKey of 4-[3-(3-chloropropoxy)-6-(1-hydroxyethyl)-2-propylphenoxy]-2-ethylbutanoic acid?
The InChIKey is KPBFZUYDDLLHRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31ClO5/c1-4-7-17-18(25-12-6-11-21)9-8-16(14(3)22)19(17)26-13-10-15(5-2)20(23)24/h8-9,14-15,22H,4-7,10-13H2,1-3H3,(H,23,24).
What are the key properties of 4-[3-(3-chloropropoxy)-6-(1-hydroxyethyl)-2-propylphenoxy]-2-ethylbutanoic acid?
4-[3-(3-chloropropoxy)-6-(1-hydroxyethyl)-2-propylphenoxy]-2-ethylbutanoic acid has a molecular weight of 386.92 g/mol, XLogP of 4.58, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-chloropropoxy)-6-(1-hydroxyethyl)-2-propylphenoxy]-2-ethylbutanoic acid is sourced from PubChem (CID 67807804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).