2-hydroxy-1-[4-(3-hydroxypropyl)cyclohexa-1,3-dien-1-yl]-2-methylpropan-1-one

C13H20O3 — CID 59702671

IUPAC2-hydroxy-1-[4-(3-hydroxypropyl)cyclohexa-1,3-dien-1-yl]-2-methylpropan-1-one
SMILESCC(C)(O)C(=O)C1=CC=C(CCCO)CC1
InChIInChI=1S/C13H20O3/c1-13(2,16)12(15)11-7-5-10(6-8-11)4-3-9-14/h5,7,14,16H,3-4,6,8-9H2,1-2H3
InChIKeyZZILAYJGFNPZQA-UHFFFAOYSA-N
MW224.30 g/mol
LogP1.75
Rot. Bonds5

About 2-hydroxy-1-[4-(3-hydroxypropyl)cyclohexa-1,3-dien-1-yl]-2-methylpropan-1-one

2-hydroxy-1-[4-(3-hydroxypropyl)cyclohexa-1,3-dien-1-yl]-2-methylpropan-1-one (PubChem CID 59702671) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is 2-hydroxy-1-[4-(3-hydroxypropyl)cyclohexa-1,3-dien-1-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name2-hydroxy-1-[4-(3-hydroxypropyl)cyclohexa-1,3-dien-1-yl]-2-methylpropan-1-one
PubChem CID59702671
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Name2-hydroxy-1-[4-(3-hydroxypropyl)cyclohexa-1,3-dien-1-yl]-2-methylpropan-1-one
SMILESCC(C)(O)C(=O)C1=CC=C(CCCO)CC1
InChIInChI=1S/C13H20O3/c1-13(2,16)12(15)11-7-5-10(6-8-11)4-3-9-14/h5,7,14,16H,3-4,6,8-9H2,1-2H3
InChIKeyZZILAYJGFNPZQA-UHFFFAOYSA-N
XLogP1.75
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-1-[4-(3-hydroxypropyl)cyclohexa-1,3-dien-1-yl]-2-methylpropan-1-one?
The IUPAC name of 2-hydroxy-1-[4-(3-hydroxypropyl)cyclohexa-1,3-dien-1-yl]-2-methylpropan-1-one (CID 59702671) is 2-hydroxy-1-[4-(3-hydroxypropyl)cyclohexa-1,3-dien-1-yl]-2-methylpropan-1-one.
What is the SMILES notation for 2-hydroxy-1-[4-(3-hydroxypropyl)cyclohexa-1,3-dien-1-yl]-2-methylpropan-1-one?
The canonical SMILES for 2-hydroxy-1-[4-(3-hydroxypropyl)cyclohexa-1,3-dien-1-yl]-2-methylpropan-1-one is CC(C)(O)C(=O)C1=CC=C(CCCO)CC1.
What is the InChIKey of 2-hydroxy-1-[4-(3-hydroxypropyl)cyclohexa-1,3-dien-1-yl]-2-methylpropan-1-one?
The InChIKey is ZZILAYJGFNPZQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3/c1-13(2,16)12(15)11-7-5-10(6-8-11)4-3-9-14/h5,7,14,16H,3-4,6,8-9H2,1-2H3.
What are the key properties of 2-hydroxy-1-[4-(3-hydroxypropyl)cyclohexa-1,3-dien-1-yl]-2-methylpropan-1-one?
2-hydroxy-1-[4-(3-hydroxypropyl)cyclohexa-1,3-dien-1-yl]-2-methylpropan-1-one has a molecular weight of 224.30 g/mol, XLogP of 1.75, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-1-[4-(3-hydroxypropyl)cyclohexa-1,3-dien-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 59702671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).