5-[3-(3-ethoxy-3-oxopropyl)-4-(6-hydroxyhexyl)phenyl]pentanoic acid

C22H34O5 — CID 19922046

IUPAC5-[3-(3-ethoxy-3-oxopropyl)-4-(6-hydroxyhexyl)phenyl]pentanoic acid
SMILESCCOC(=O)CCc1cc(CCCCC(=O)O)ccc1CCCCCCO
InChIInChI=1S/C22H34O5/c1-2-27-22(26)15-14-20-17-18(9-6-7-11-21(24)25)12-13-19(20)10-5-3-4-8-16-23/h12-13,17,23H,2-11,14-16H2,1H3,(H,24,25)
InChIKeyKHFCZWUQIYWGMT-UHFFFAOYSA-N
MW378.51 g/mol
LogP4.07
Rot. Bonds15

About 5-[3-(3-ethoxy-3-oxopropyl)-4-(6-hydroxyhexyl)phenyl]pentanoic acid

5-[3-(3-ethoxy-3-oxopropyl)-4-(6-hydroxyhexyl)phenyl]pentanoic acid (PubChem CID 19922046) has the molecular formula C22H34O5 and a molecular weight of 378.51 g/mol. Its IUPAC name is 5-[3-(3-ethoxy-3-oxopropyl)-4-(6-hydroxyhexyl)phenyl]pentanoic acid.

Molecular Properties

Compound Name5-[3-(3-ethoxy-3-oxopropyl)-4-(6-hydroxyhexyl)phenyl]pentanoic acid
PubChem CID19922046
Molecular FormulaC22H34O5
Molecular Weight378.51 g/mol
Exact Mass378.24
IUPAC Name5-[3-(3-ethoxy-3-oxopropyl)-4-(6-hydroxyhexyl)phenyl]pentanoic acid
SMILESCCOC(=O)CCc1cc(CCCCC(=O)O)ccc1CCCCCCO
InChIInChI=1S/C22H34O5/c1-2-27-22(26)15-14-20-17-18(9-6-7-11-21(24)25)12-13-19(20)10-5-3-4-8-16-23/h12-13,17,23H,2-11,14-16H2,1H3,(H,24,25)
InChIKeyKHFCZWUQIYWGMT-UHFFFAOYSA-N
XLogP4.07
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.51
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(3-ethoxy-3-oxopropyl)-4-(6-hydroxyhexyl)phenyl]pentanoic acid?
The IUPAC name of 5-[3-(3-ethoxy-3-oxopropyl)-4-(6-hydroxyhexyl)phenyl]pentanoic acid (CID 19922046) is 5-[3-(3-ethoxy-3-oxopropyl)-4-(6-hydroxyhexyl)phenyl]pentanoic acid.
What is the SMILES notation for 5-[3-(3-ethoxy-3-oxopropyl)-4-(6-hydroxyhexyl)phenyl]pentanoic acid?
The canonical SMILES for 5-[3-(3-ethoxy-3-oxopropyl)-4-(6-hydroxyhexyl)phenyl]pentanoic acid is CCOC(=O)CCc1cc(CCCCC(=O)O)ccc1CCCCCCO.
What is the InChIKey of 5-[3-(3-ethoxy-3-oxopropyl)-4-(6-hydroxyhexyl)phenyl]pentanoic acid?
The InChIKey is KHFCZWUQIYWGMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O5/c1-2-27-22(26)15-14-20-17-18(9-6-7-11-21(24)25)12-13-19(20)10-5-3-4-8-16-23/h12-13,17,23H,2-11,14-16H2,1H3,(H,24,25).
What are the key properties of 5-[3-(3-ethoxy-3-oxopropyl)-4-(6-hydroxyhexyl)phenyl]pentanoic acid?
5-[3-(3-ethoxy-3-oxopropyl)-4-(6-hydroxyhexyl)phenyl]pentanoic acid has a molecular weight of 378.51 g/mol, XLogP of 4.07, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(3-ethoxy-3-oxopropyl)-4-(6-hydroxyhexyl)phenyl]pentanoic acid is sourced from PubChem (CID 19922046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).