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

C10H16O2 — CID 138980330

IUPAC(4R,5S)-4-(hydroxymethyl)-5-propan-2-ylcyclohex-2-en-1-one
SMILESCC(C)[C@@H]1CC(=O)C=C[C@H]1CO
InChIInChI=1S/C10H16O2/c1-7(2)10-5-9(12)4-3-8(10)6-11/h3-4,7-8,10-11H,5-6H2,1-2H3/t8-,10-/m0/s1
InChIKeyQNXWYNSWBCTIFR-WPRPVWTQSA-N
MW168.24 g/mol
LogP1.40
Rot. Bonds2

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

(4R,5S)-4-(hydroxymethyl)-5-propan-2-ylcyclohex-2-en-1-one (PubChem CID 138980330) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is (4R,5S)-4-(hydroxymethyl)-5-propan-2-ylcyclohex-2-en-1-one.

Molecular Properties

Compound Name(4R,5S)-4-(hydroxymethyl)-5-propan-2-ylcyclohex-2-en-1-one
PubChem CID138980330
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name(4R,5S)-4-(hydroxymethyl)-5-propan-2-ylcyclohex-2-en-1-one
SMILESCC(C)[C@@H]1CC(=O)C=C[C@H]1CO
InChIInChI=1S/C10H16O2/c1-7(2)10-5-9(12)4-3-8(10)6-11/h3-4,7-8,10-11H,5-6H2,1-2H3/t8-,10-/m0/s1
InChIKeyQNXWYNSWBCTIFR-WPRPVWTQSA-N
XLogP1.40
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 51.40
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)-5-propan-2-ylcyclohex-2-en-1-one?
The IUPAC name of (4R,5S)-4-(hydroxymethyl)-5-propan-2-ylcyclohex-2-en-1-one (CID 138980330) is (4R,5S)-4-(hydroxymethyl)-5-propan-2-ylcyclohex-2-en-1-one.
What is the SMILES notation for (4R,5S)-4-(hydroxymethyl)-5-propan-2-ylcyclohex-2-en-1-one?
The canonical SMILES for (4R,5S)-4-(hydroxymethyl)-5-propan-2-ylcyclohex-2-en-1-one is CC(C)[C@@H]1CC(=O)C=C[C@H]1CO.
What is the InChIKey of (4R,5S)-4-(hydroxymethyl)-5-propan-2-ylcyclohex-2-en-1-one?
The InChIKey is QNXWYNSWBCTIFR-WPRPVWTQSA-N. The full InChI is InChI=1S/C10H16O2/c1-7(2)10-5-9(12)4-3-8(10)6-11/h3-4,7-8,10-11H,5-6H2,1-2H3/t8-,10-/m0/s1.
What are the key properties of (4R,5S)-4-(hydroxymethyl)-5-propan-2-ylcyclohex-2-en-1-one?
(4R,5S)-4-(hydroxymethyl)-5-propan-2-ylcyclohex-2-en-1-one has a molecular weight of 168.24 g/mol, XLogP of 1.40, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-4-(hydroxymethyl)-5-propan-2-ylcyclohex-2-en-1-one is sourced from PubChem (CID 138980330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).