(4R)-4-(hydroxymethyl)-4-prop-2-ynylcyclohex-2-en-1-one

C10H12O2 — CID 24808642

IUPAC(4R)-4-(hydroxymethyl)-4-prop-2-ynylcyclohex-2-en-1-one
SMILESC#CC[C@@]1(CO)C=CC(=O)CC1
InChIInChI=1S/C10H12O2/c1-2-5-10(8-11)6-3-9(12)4-7-10/h1,3,6,11H,4-5,7-8H2/t10-/m1/s1
InChIKeyRLOMJNJUAYFZGV-SNVBAGLBSA-N
MW164.20 g/mol
LogP0.91
Rot. Bonds2

About (4R)-4-(hydroxymethyl)-4-prop-2-ynylcyclohex-2-en-1-one

(4R)-4-(hydroxymethyl)-4-prop-2-ynylcyclohex-2-en-1-one (PubChem CID 24808642) has the molecular formula C10H12O2 and a molecular weight of 164.20 g/mol. Its IUPAC name is (4R)-4-(hydroxymethyl)-4-prop-2-ynylcyclohex-2-en-1-one.

Molecular Properties

Compound Name(4R)-4-(hydroxymethyl)-4-prop-2-ynylcyclohex-2-en-1-one
PubChem CID24808642
Molecular FormulaC10H12O2
Molecular Weight164.20 g/mol
Exact Mass164.08
IUPAC Name(4R)-4-(hydroxymethyl)-4-prop-2-ynylcyclohex-2-en-1-one
SMILESC#CC[C@@]1(CO)C=CC(=O)CC1
InChIInChI=1S/C10H12O2/c1-2-5-10(8-11)6-3-9(12)4-7-10/h1,3,6,11H,4-5,7-8H2/t10-/m1/s1
InChIKeyRLOMJNJUAYFZGV-SNVBAGLBSA-N
XLogP0.91
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.20
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-(hydroxymethyl)-4-prop-2-ynylcyclohex-2-en-1-one?
The IUPAC name of (4R)-4-(hydroxymethyl)-4-prop-2-ynylcyclohex-2-en-1-one (CID 24808642) is (4R)-4-(hydroxymethyl)-4-prop-2-ynylcyclohex-2-en-1-one.
What is the SMILES notation for (4R)-4-(hydroxymethyl)-4-prop-2-ynylcyclohex-2-en-1-one?
The canonical SMILES for (4R)-4-(hydroxymethyl)-4-prop-2-ynylcyclohex-2-en-1-one is C#CC[C@@]1(CO)C=CC(=O)CC1.
What is the InChIKey of (4R)-4-(hydroxymethyl)-4-prop-2-ynylcyclohex-2-en-1-one?
The InChIKey is RLOMJNJUAYFZGV-SNVBAGLBSA-N. The full InChI is InChI=1S/C10H12O2/c1-2-5-10(8-11)6-3-9(12)4-7-10/h1,3,6,11H,4-5,7-8H2/t10-/m1/s1.
What are the key properties of (4R)-4-(hydroxymethyl)-4-prop-2-ynylcyclohex-2-en-1-one?
(4R)-4-(hydroxymethyl)-4-prop-2-ynylcyclohex-2-en-1-one has a molecular weight of 164.20 g/mol, XLogP of 0.91, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(hydroxymethyl)-4-prop-2-ynylcyclohex-2-en-1-one is sourced from PubChem (CID 24808642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).