2-hydroxy-3-(6-hydroxyhexyl)-6-propan-2-ylcyclohepta-2,4,6-trien-1-one

C16H24O3 — CID 22345583

IUPAC2-hydroxy-3-(6-hydroxyhexyl)-6-propan-2-ylcyclohepta-2,4,6-trien-1-one
SMILESCC(C)c1ccc(CCCCCCO)c(O)c(=O)c1
InChIInChI=1S/C16H24O3/c1-12(2)14-9-8-13(16(19)15(18)11-14)7-5-3-4-6-10-17/h8-9,11-12,17H,3-7,10H2,1-2H3,(H,18,19)
InChIKeyRAZHXWPXFUSTGH-UHFFFAOYSA-N
MW264.37 g/mol
LogP2.97
Rot. Bonds7

About 2-hydroxy-3-(6-hydroxyhexyl)-6-propan-2-ylcyclohepta-2,4,6-trien-1-one

2-hydroxy-3-(6-hydroxyhexyl)-6-propan-2-ylcyclohepta-2,4,6-trien-1-one (PubChem CID 22345583) has the molecular formula C16H24O3 and a molecular weight of 264.37 g/mol. Its IUPAC name is 2-hydroxy-3-(6-hydroxyhexyl)-6-propan-2-ylcyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name2-hydroxy-3-(6-hydroxyhexyl)-6-propan-2-ylcyclohepta-2,4,6-trien-1-one
PubChem CID22345583
Molecular FormulaC16H24O3
Molecular Weight264.37 g/mol
Exact Mass264.17
IUPAC Name2-hydroxy-3-(6-hydroxyhexyl)-6-propan-2-ylcyclohepta-2,4,6-trien-1-one
SMILESCC(C)c1ccc(CCCCCCO)c(O)c(=O)c1
InChIInChI=1S/C16H24O3/c1-12(2)14-9-8-13(16(19)15(18)11-14)7-5-3-4-6-10-17/h8-9,11-12,17H,3-7,10H2,1-2H3,(H,18,19)
InChIKeyRAZHXWPXFUSTGH-UHFFFAOYSA-N
XLogP2.97
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.37
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 2-hydroxy-3-(6-hydroxyhexyl)-6-propan-2-ylcyclohepta-2,4,6-trien-1-one?
The IUPAC name of 2-hydroxy-3-(6-hydroxyhexyl)-6-propan-2-ylcyclohepta-2,4,6-trien-1-one (CID 22345583) is 2-hydroxy-3-(6-hydroxyhexyl)-6-propan-2-ylcyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for 2-hydroxy-3-(6-hydroxyhexyl)-6-propan-2-ylcyclohepta-2,4,6-trien-1-one?
The canonical SMILES for 2-hydroxy-3-(6-hydroxyhexyl)-6-propan-2-ylcyclohepta-2,4,6-trien-1-one is CC(C)c1ccc(CCCCCCO)c(O)c(=O)c1.
What is the InChIKey of 2-hydroxy-3-(6-hydroxyhexyl)-6-propan-2-ylcyclohepta-2,4,6-trien-1-one?
The InChIKey is RAZHXWPXFUSTGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O3/c1-12(2)14-9-8-13(16(19)15(18)11-14)7-5-3-4-6-10-17/h8-9,11-12,17H,3-7,10H2,1-2H3,(H,18,19).
What are the key properties of 2-hydroxy-3-(6-hydroxyhexyl)-6-propan-2-ylcyclohepta-2,4,6-trien-1-one?
2-hydroxy-3-(6-hydroxyhexyl)-6-propan-2-ylcyclohepta-2,4,6-trien-1-one has a molecular weight of 264.37 g/mol, XLogP of 2.97, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-(6-hydroxyhexyl)-6-propan-2-ylcyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 22345583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).