(4S)-4-[(3S)-3-hydroxybutyl]-3,5,5-trimethylcyclohex-2-en-1-one

C13H22O2 — CID 98080849

IUPAC(4S)-4-[(3S)-3-hydroxybutyl]-3,5,5-trimethylcyclohex-2-en-1-one
SMILESCC1=CC(=O)CC(C)(C)[C@@H]1CC[C@H](C)O
InChIInChI=1S/C13H22O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h7,10,12,14H,5-6,8H2,1-4H3/t10-,12+/m0/s1
InChIKeyUEEJDIUOCUCVHN-CMPLNLGQSA-N
MW210.32 g/mol
LogP2.71
Rot. Bonds3

About (4S)-4-[(3S)-3-hydroxybutyl]-3,5,5-trimethylcyclohex-2-en-1-one

(4S)-4-[(3S)-3-hydroxybutyl]-3,5,5-trimethylcyclohex-2-en-1-one (PubChem CID 98080849) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is (4S)-4-[(3S)-3-hydroxybutyl]-3,5,5-trimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name(4S)-4-[(3S)-3-hydroxybutyl]-3,5,5-trimethylcyclohex-2-en-1-one
PubChem CID98080849
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name(4S)-4-[(3S)-3-hydroxybutyl]-3,5,5-trimethylcyclohex-2-en-1-one
SMILESCC1=CC(=O)CC(C)(C)[C@@H]1CC[C@H](C)O
InChIInChI=1S/C13H22O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h7,10,12,14H,5-6,8H2,1-4H3/t10-,12+/m0/s1
InChIKeyUEEJDIUOCUCVHN-CMPLNLGQSA-N
XLogP2.71
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 ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(3S)-3-hydroxybutyl]-3,5,5-trimethylcyclohex-2-en-1-one?
The IUPAC name of (4S)-4-[(3S)-3-hydroxybutyl]-3,5,5-trimethylcyclohex-2-en-1-one (CID 98080849) is (4S)-4-[(3S)-3-hydroxybutyl]-3,5,5-trimethylcyclohex-2-en-1-one.
What is the SMILES notation for (4S)-4-[(3S)-3-hydroxybutyl]-3,5,5-trimethylcyclohex-2-en-1-one?
The canonical SMILES for (4S)-4-[(3S)-3-hydroxybutyl]-3,5,5-trimethylcyclohex-2-en-1-one is CC1=CC(=O)CC(C)(C)[C@@H]1CC[C@H](C)O.
What is the InChIKey of (4S)-4-[(3S)-3-hydroxybutyl]-3,5,5-trimethylcyclohex-2-en-1-one?
The InChIKey is UEEJDIUOCUCVHN-CMPLNLGQSA-N. The full InChI is InChI=1S/C13H22O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h7,10,12,14H,5-6,8H2,1-4H3/t10-,12+/m0/s1.
What are the key properties of (4S)-4-[(3S)-3-hydroxybutyl]-3,5,5-trimethylcyclohex-2-en-1-one?
(4S)-4-[(3S)-3-hydroxybutyl]-3,5,5-trimethylcyclohex-2-en-1-one has a molecular weight of 210.32 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(3S)-3-hydroxybutyl]-3,5,5-trimethylcyclohex-2-en-1-one is sourced from PubChem (CID 98080849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).