6-[3-(1-hydroxyhexyl)phenyl]hexanoic acid

C18H28O3 — CID 10357005

IUPAC6-[3-(1-hydroxyhexyl)phenyl]hexanoic acid
SMILESCCCCCC(O)c1cccc(CCCCCC(=O)O)c1
InChIInChI=1S/C18H28O3/c1-2-3-5-12-17(19)16-11-8-10-15(14-16)9-6-4-7-13-18(20)21/h8,10-11,14,17,19H,2-7,9,12-13H2,1H3,(H,20,21)
InChIKeyGSQMMBGEDHPQOD-UHFFFAOYSA-N
MW292.42 g/mol
LogP4.49
Rot. Bonds11

About 6-[3-(1-hydroxyhexyl)phenyl]hexanoic acid

6-[3-(1-hydroxyhexyl)phenyl]hexanoic acid (PubChem CID 10357005) has the molecular formula C18H28O3 and a molecular weight of 292.42 g/mol. Its IUPAC name is 6-[3-(1-hydroxyhexyl)phenyl]hexanoic acid.

Molecular Properties

Compound Name6-[3-(1-hydroxyhexyl)phenyl]hexanoic acid
PubChem CID10357005
Molecular FormulaC18H28O3
Molecular Weight292.42 g/mol
Exact Mass292.20
IUPAC Name6-[3-(1-hydroxyhexyl)phenyl]hexanoic acid
SMILESCCCCCC(O)c1cccc(CCCCCC(=O)O)c1
InChIInChI=1S/C18H28O3/c1-2-3-5-12-17(19)16-11-8-10-15(14-16)9-6-4-7-13-18(20)21/h8,10-11,14,17,19H,2-7,9,12-13H2,1H3,(H,20,21)
InChIKeyGSQMMBGEDHPQOD-UHFFFAOYSA-N
XLogP4.49
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 6-[3-(1-hydroxyhexyl)phenyl]hexanoic acid?
The IUPAC name of 6-[3-(1-hydroxyhexyl)phenyl]hexanoic acid (CID 10357005) is 6-[3-(1-hydroxyhexyl)phenyl]hexanoic acid.
What is the SMILES notation for 6-[3-(1-hydroxyhexyl)phenyl]hexanoic acid?
The canonical SMILES for 6-[3-(1-hydroxyhexyl)phenyl]hexanoic acid is CCCCCC(O)c1cccc(CCCCCC(=O)O)c1.
What is the InChIKey of 6-[3-(1-hydroxyhexyl)phenyl]hexanoic acid?
The InChIKey is GSQMMBGEDHPQOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O3/c1-2-3-5-12-17(19)16-11-8-10-15(14-16)9-6-4-7-13-18(20)21/h8,10-11,14,17,19H,2-7,9,12-13H2,1H3,(H,20,21).
What are the key properties of 6-[3-(1-hydroxyhexyl)phenyl]hexanoic acid?
6-[3-(1-hydroxyhexyl)phenyl]hexanoic acid has a molecular weight of 292.42 g/mol, XLogP of 4.49, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(1-hydroxyhexyl)phenyl]hexanoic acid is sourced from PubChem (CID 10357005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).