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

C14H20O3 — CID 21459942

IUPAC2-hydroxy-3-(1-hydroxybutyl)-6-propan-2-ylcyclohepta-2,4,6-trien-1-one
SMILESCCCC(O)c1ccc(C(C)C)cc(=O)c1O
InChIInChI=1S/C14H20O3/c1-4-5-12(15)11-7-6-10(9(2)3)8-13(16)14(11)17/h6-9,12,15H,4-5H2,1-3H3,(H,16,17)
InChIKeyCVSAYMLNJVWNBN-UHFFFAOYSA-N
MW236.31 g/mol
LogP2.71
Rot. Bonds4

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

2-hydroxy-3-(1-hydroxybutyl)-6-propan-2-ylcyclohepta-2,4,6-trien-1-one (PubChem CID 21459942) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is 2-hydroxy-3-(1-hydroxybutyl)-6-propan-2-ylcyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name2-hydroxy-3-(1-hydroxybutyl)-6-propan-2-ylcyclohepta-2,4,6-trien-1-one
PubChem CID21459942
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name2-hydroxy-3-(1-hydroxybutyl)-6-propan-2-ylcyclohepta-2,4,6-trien-1-one
SMILESCCCC(O)c1ccc(C(C)C)cc(=O)c1O
InChIInChI=1S/C14H20O3/c1-4-5-12(15)11-7-6-10(9(2)3)8-13(16)14(11)17/h6-9,12,15H,4-5H2,1-3H3,(H,16,17)
InChIKeyCVSAYMLNJVWNBN-UHFFFAOYSA-N
XLogP2.71
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-(1-hydroxybutyl)-6-propan-2-ylcyclohepta-2,4,6-trien-1-one?
The IUPAC name of 2-hydroxy-3-(1-hydroxybutyl)-6-propan-2-ylcyclohepta-2,4,6-trien-1-one (CID 21459942) is 2-hydroxy-3-(1-hydroxybutyl)-6-propan-2-ylcyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for 2-hydroxy-3-(1-hydroxybutyl)-6-propan-2-ylcyclohepta-2,4,6-trien-1-one?
The canonical SMILES for 2-hydroxy-3-(1-hydroxybutyl)-6-propan-2-ylcyclohepta-2,4,6-trien-1-one is CCCC(O)c1ccc(C(C)C)cc(=O)c1O.
What is the InChIKey of 2-hydroxy-3-(1-hydroxybutyl)-6-propan-2-ylcyclohepta-2,4,6-trien-1-one?
The InChIKey is CVSAYMLNJVWNBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3/c1-4-5-12(15)11-7-6-10(9(2)3)8-13(16)14(11)17/h6-9,12,15H,4-5H2,1-3H3,(H,16,17).
What are the key properties of 2-hydroxy-3-(1-hydroxybutyl)-6-propan-2-ylcyclohepta-2,4,6-trien-1-one?
2-hydroxy-3-(1-hydroxybutyl)-6-propan-2-ylcyclohepta-2,4,6-trien-1-one has a molecular weight of 236.31 g/mol, XLogP of 2.71, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-(1-hydroxybutyl)-6-propan-2-ylcyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 21459942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).