(4R,5S)-4-(hydroxymethyl)-4,5-dimethylcyclohex-2-en-1-one

C9H14O2 — CID 25192042

IUPAC(4R,5S)-4-(hydroxymethyl)-4,5-dimethylcyclohex-2-en-1-one
SMILESC[C@H]1CC(=O)C=C[C@]1(C)CO
InChIInChI=1S/C9H14O2/c1-7-5-8(11)3-4-9(7,2)6-10/h3-4,7,10H,5-6H2,1-2H3/t7-,9+/m0/s1
InChIKeyMQWNOMYIVPEDLR-IONNQARKSA-N
MW154.21 g/mol
LogP1.15
Rot. Bonds1

About (4R,5S)-4-(hydroxymethyl)-4,5-dimethylcyclohex-2-en-1-one

(4R,5S)-4-(hydroxymethyl)-4,5-dimethylcyclohex-2-en-1-one (PubChem CID 25192042) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is (4R,5S)-4-(hydroxymethyl)-4,5-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name(4R,5S)-4-(hydroxymethyl)-4,5-dimethylcyclohex-2-en-1-one
PubChem CID25192042
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Name(4R,5S)-4-(hydroxymethyl)-4,5-dimethylcyclohex-2-en-1-one
SMILESC[C@H]1CC(=O)C=C[C@]1(C)CO
InChIInChI=1S/C9H14O2/c1-7-5-8(11)3-4-9(7,2)6-10/h3-4,7,10H,5-6H2,1-2H3/t7-,9+/m0/s1
InChIKeyMQWNOMYIVPEDLR-IONNQARKSA-N
XLogP1.15
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4R,5S)-4-(hydroxymethyl)-4,5-dimethylcyclohex-2-en-1-one?
The IUPAC name of (4R,5S)-4-(hydroxymethyl)-4,5-dimethylcyclohex-2-en-1-one (CID 25192042) is (4R,5S)-4-(hydroxymethyl)-4,5-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for (4R,5S)-4-(hydroxymethyl)-4,5-dimethylcyclohex-2-en-1-one?
The canonical SMILES for (4R,5S)-4-(hydroxymethyl)-4,5-dimethylcyclohex-2-en-1-one is C[C@H]1CC(=O)C=C[C@]1(C)CO.
What is the InChIKey of (4R,5S)-4-(hydroxymethyl)-4,5-dimethylcyclohex-2-en-1-one?
The InChIKey is MQWNOMYIVPEDLR-IONNQARKSA-N. The full InChI is InChI=1S/C9H14O2/c1-7-5-8(11)3-4-9(7,2)6-10/h3-4,7,10H,5-6H2,1-2H3/t7-,9+/m0/s1.
What are the key properties of (4R,5S)-4-(hydroxymethyl)-4,5-dimethylcyclohex-2-en-1-one?
(4R,5S)-4-(hydroxymethyl)-4,5-dimethylcyclohex-2-en-1-one has a molecular weight of 154.21 g/mol, XLogP of 1.15, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-4-(hydroxymethyl)-4,5-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 25192042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).