3-[(3S)-3-hydroxybutyl]-2,4,4-trimethylcyclohex-2-en-1-one

C13H22O2 — CID 14086374

IUPAC3-[(3S)-3-hydroxybutyl]-2,4,4-trimethylcyclohex-2-en-1-one
SMILESCC1=C(CC[C@H](C)O)C(C)(C)CCC1=O
InChIInChI=1S/C13H22O2/c1-9(14)5-6-11-10(2)12(15)7-8-13(11,3)4/h9,14H,5-8H2,1-4H3/t9-/m0/s1
InChIKeyKNHUHSLRIKTCIY-VIFPVBQESA-N
MW210.32 g/mol
LogP2.85
Rot. Bonds3

About 3-[(3S)-3-hydroxybutyl]-2,4,4-trimethylcyclohex-2-en-1-one

3-[(3S)-3-hydroxybutyl]-2,4,4-trimethylcyclohex-2-en-1-one (PubChem CID 14086374) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is 3-[(3S)-3-hydroxybutyl]-2,4,4-trimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-[(3S)-3-hydroxybutyl]-2,4,4-trimethylcyclohex-2-en-1-one
PubChem CID14086374
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name3-[(3S)-3-hydroxybutyl]-2,4,4-trimethylcyclohex-2-en-1-one
SMILESCC1=C(CC[C@H](C)O)C(C)(C)CCC1=O
InChIInChI=1S/C13H22O2/c1-9(14)5-6-11-10(2)12(15)7-8-13(11,3)4/h9,14H,5-8H2,1-4H3/t9-/m0/s1
InChIKeyKNHUHSLRIKTCIY-VIFPVBQESA-N
XLogP2.85
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-3-hydroxybutyl]-2,4,4-trimethylcyclohex-2-en-1-one?
The IUPAC name of 3-[(3S)-3-hydroxybutyl]-2,4,4-trimethylcyclohex-2-en-1-one (CID 14086374) is 3-[(3S)-3-hydroxybutyl]-2,4,4-trimethylcyclohex-2-en-1-one.
What is the SMILES notation for 3-[(3S)-3-hydroxybutyl]-2,4,4-trimethylcyclohex-2-en-1-one?
The canonical SMILES for 3-[(3S)-3-hydroxybutyl]-2,4,4-trimethylcyclohex-2-en-1-one is CC1=C(CC[C@H](C)O)C(C)(C)CCC1=O.
What is the InChIKey of 3-[(3S)-3-hydroxybutyl]-2,4,4-trimethylcyclohex-2-en-1-one?
The InChIKey is KNHUHSLRIKTCIY-VIFPVBQESA-N. The full InChI is InChI=1S/C13H22O2/c1-9(14)5-6-11-10(2)12(15)7-8-13(11,3)4/h9,14H,5-8H2,1-4H3/t9-/m0/s1.
What are the key properties of 3-[(3S)-3-hydroxybutyl]-2,4,4-trimethylcyclohex-2-en-1-one?
3-[(3S)-3-hydroxybutyl]-2,4,4-trimethylcyclohex-2-en-1-one has a molecular weight of 210.32 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-3-hydroxybutyl]-2,4,4-trimethylcyclohex-2-en-1-one is sourced from PubChem (CID 14086374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).