3-(3-hydroxypropyl)-2,4,4-trimethylcyclohex-2-en-1-one

C12H20O2 — CID 156666492

IUPAC3-(3-hydroxypropyl)-2,4,4-trimethylcyclohex-2-en-1-one
SMILESCC1=C(CCCO)C(C)(C)CCC1=O
InChIInChI=1S/C12H20O2/c1-9-10(5-4-8-13)12(2,3)7-6-11(9)14/h13H,4-8H2,1-3H3
InChIKeyXUORPVWDOYVDRY-UHFFFAOYSA-N
MW196.29 g/mol
LogP2.46
Rot. Bonds3

About 3-(3-hydroxypropyl)-2,4,4-trimethylcyclohex-2-en-1-one

3-(3-hydroxypropyl)-2,4,4-trimethylcyclohex-2-en-1-one (PubChem CID 156666492) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is 3-(3-hydroxypropyl)-2,4,4-trimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-(3-hydroxypropyl)-2,4,4-trimethylcyclohex-2-en-1-one
PubChem CID156666492
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name3-(3-hydroxypropyl)-2,4,4-trimethylcyclohex-2-en-1-one
SMILESCC1=C(CCCO)C(C)(C)CCC1=O
InChIInChI=1S/C12H20O2/c1-9-10(5-4-8-13)12(2,3)7-6-11(9)14/h13H,4-8H2,1-3H3
InChIKeyXUORPVWDOYVDRY-UHFFFAOYSA-N
XLogP2.46
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxypropyl)-2,4,4-trimethylcyclohex-2-en-1-one?
The IUPAC name of 3-(3-hydroxypropyl)-2,4,4-trimethylcyclohex-2-en-1-one (CID 156666492) is 3-(3-hydroxypropyl)-2,4,4-trimethylcyclohex-2-en-1-one.
What is the SMILES notation for 3-(3-hydroxypropyl)-2,4,4-trimethylcyclohex-2-en-1-one?
The canonical SMILES for 3-(3-hydroxypropyl)-2,4,4-trimethylcyclohex-2-en-1-one is CC1=C(CCCO)C(C)(C)CCC1=O.
What is the InChIKey of 3-(3-hydroxypropyl)-2,4,4-trimethylcyclohex-2-en-1-one?
The InChIKey is XUORPVWDOYVDRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2/c1-9-10(5-4-8-13)12(2,3)7-6-11(9)14/h13H,4-8H2,1-3H3.
What are the key properties of 3-(3-hydroxypropyl)-2,4,4-trimethylcyclohex-2-en-1-one?
3-(3-hydroxypropyl)-2,4,4-trimethylcyclohex-2-en-1-one has a molecular weight of 196.29 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxypropyl)-2,4,4-trimethylcyclohex-2-en-1-one is sourced from PubChem (CID 156666492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).