(2S)-2-hydroxy-4-(hydroxymethyl)-3,5,5-trimethylcyclohex-3-en-1-one

C10H16O3 — CID 162984420

IUPAC(2S)-2-hydroxy-4-(hydroxymethyl)-3,5,5-trimethylcyclohex-3-en-1-one
SMILESCC1=C(CO)C(C)(C)CC(=O)[C@H]1O
InChIInChI=1S/C10H16O3/c1-6-7(5-11)10(2,3)4-8(12)9(6)13/h9,11,13H,4-5H2,1-3H3/t9-/m0/s1
InChIKeyHIZMOSZXHSNYFG-VIFPVBQESA-N
MW184.23 g/mol
LogP0.66
Rot. Bonds1

About (2S)-2-hydroxy-4-(hydroxymethyl)-3,5,5-trimethylcyclohex-3-en-1-one

(2S)-2-hydroxy-4-(hydroxymethyl)-3,5,5-trimethylcyclohex-3-en-1-one (PubChem CID 162984420) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is (2S)-2-hydroxy-4-(hydroxymethyl)-3,5,5-trimethylcyclohex-3-en-1-one.

Molecular Properties

Compound Name(2S)-2-hydroxy-4-(hydroxymethyl)-3,5,5-trimethylcyclohex-3-en-1-one
PubChem CID162984420
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Name(2S)-2-hydroxy-4-(hydroxymethyl)-3,5,5-trimethylcyclohex-3-en-1-one
SMILESCC1=C(CO)C(C)(C)CC(=O)[C@H]1O
InChIInChI=1S/C10H16O3/c1-6-7(5-11)10(2,3)4-8(12)9(6)13/h9,11,13H,4-5H2,1-3H3/t9-/m0/s1
InChIKeyHIZMOSZXHSNYFG-VIFPVBQESA-N
XLogP0.66
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Robinlin
CID 10397832
2,4,4-Trimethyl-3-hydroxymethylcyclohex-2-en-1-one
CID 14676448
Crocusatin L
CID 10419872
4-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]butan-2-one
CID 10878432
(6S)-6-hydroxy-3-(hydroxymethyl)-2,4,4-trimethylcyclohex-2-en-1-one
CID 11063077
4-[(4S)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]butan-2-one
CID 100983031
Cyclohex-2-en-1-ol, 2,4,4-trimethyl-3-(3-oxobutyl)
CID 528970
4-Oxo-beta-isodamascol
CID 597350
Galfhowvrbfaim-jqwixifhsa-
CID 11446872
Galfhowvrbfaim-cmplnlgqsa-
CID 11446873
4-(4-Hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)butan-2-one
CID 14135407
3-(1-Hydroxyethyl)-2,4,4-trimethylcyclohex-2-en-1-one
CID 14676447

Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-4-(hydroxymethyl)-3,5,5-trimethylcyclohex-3-en-1-one?
The IUPAC name of (2S)-2-hydroxy-4-(hydroxymethyl)-3,5,5-trimethylcyclohex-3-en-1-one (CID 162984420) is (2S)-2-hydroxy-4-(hydroxymethyl)-3,5,5-trimethylcyclohex-3-en-1-one.
What is the SMILES notation for (2S)-2-hydroxy-4-(hydroxymethyl)-3,5,5-trimethylcyclohex-3-en-1-one?
The canonical SMILES for (2S)-2-hydroxy-4-(hydroxymethyl)-3,5,5-trimethylcyclohex-3-en-1-one is CC1=C(CO)C(C)(C)CC(=O)[C@H]1O.
What is the InChIKey of (2S)-2-hydroxy-4-(hydroxymethyl)-3,5,5-trimethylcyclohex-3-en-1-one?
The InChIKey is HIZMOSZXHSNYFG-VIFPVBQESA-N. The full InChI is InChI=1S/C10H16O3/c1-6-7(5-11)10(2,3)4-8(12)9(6)13/h9,11,13H,4-5H2,1-3H3/t9-/m0/s1.
What are the key properties of (2S)-2-hydroxy-4-(hydroxymethyl)-3,5,5-trimethylcyclohex-3-en-1-one?
(2S)-2-hydroxy-4-(hydroxymethyl)-3,5,5-trimethylcyclohex-3-en-1-one has a molecular weight of 184.23 g/mol, XLogP of 0.66, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-4-(hydroxymethyl)-3,5,5-trimethylcyclohex-3-en-1-one is sourced from PubChem (CID 162984420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).