3-hydroxy-2-propyl-2,3,3a,7a-tetrahydroinden-1-one

C12H16O2 — CID 88990123

IUPAC3-hydroxy-2-propyl-2,3,3a,7a-tetrahydroinden-1-one
SMILESCCCC1C(=O)C2C=CC=CC2C1O
InChIInChI=1S/C12H16O2/c1-2-5-10-11(13)8-6-3-4-7-9(8)12(10)14/h3-4,6-11,13H,2,5H2,1H3
InChIKeyUJHAIVJYWZZGCG-UHFFFAOYSA-N
MW192.26 g/mol
LogP1.70
Rot. Bonds2

About 3-hydroxy-2-propyl-2,3,3a,7a-tetrahydroinden-1-one

3-hydroxy-2-propyl-2,3,3a,7a-tetrahydroinden-1-one (PubChem CID 88990123) has the molecular formula C12H16O2 and a molecular weight of 192.26 g/mol. Its IUPAC name is 3-hydroxy-2-propyl-2,3,3a,7a-tetrahydroinden-1-one.

Molecular Properties

Compound Name3-hydroxy-2-propyl-2,3,3a,7a-tetrahydroinden-1-one
PubChem CID88990123
Molecular FormulaC12H16O2
Molecular Weight192.26 g/mol
Exact Mass192.12
IUPAC Name3-hydroxy-2-propyl-2,3,3a,7a-tetrahydroinden-1-one
SMILESCCCC1C(=O)C2C=CC=CC2C1O
InChIInChI=1S/C12H16O2/c1-2-5-10-11(13)8-6-3-4-7-9(8)12(10)14/h3-4,6-11,13H,2,5H2,1H3
InChIKeyUJHAIVJYWZZGCG-UHFFFAOYSA-N
XLogP1.70
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-propyl-2,3,3a,7a-tetrahydroinden-1-one?
The IUPAC name of 3-hydroxy-2-propyl-2,3,3a,7a-tetrahydroinden-1-one (CID 88990123) is 3-hydroxy-2-propyl-2,3,3a,7a-tetrahydroinden-1-one.
What is the SMILES notation for 3-hydroxy-2-propyl-2,3,3a,7a-tetrahydroinden-1-one?
The canonical SMILES for 3-hydroxy-2-propyl-2,3,3a,7a-tetrahydroinden-1-one is CCCC1C(=O)C2C=CC=CC2C1O.
What is the InChIKey of 3-hydroxy-2-propyl-2,3,3a,7a-tetrahydroinden-1-one?
The InChIKey is UJHAIVJYWZZGCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2/c1-2-5-10-11(13)8-6-3-4-7-9(8)12(10)14/h3-4,6-11,13H,2,5H2,1H3.
What are the key properties of 3-hydroxy-2-propyl-2,3,3a,7a-tetrahydroinden-1-one?
3-hydroxy-2-propyl-2,3,3a,7a-tetrahydroinden-1-one has a molecular weight of 192.26 g/mol, XLogP of 1.70, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-propyl-2,3,3a,7a-tetrahydroinden-1-one is sourced from PubChem (CID 88990123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).