3-[(1R,4S)-4-hydroxycyclohex-2-en-1-yl]pentane-2,4-dione

C11H16O3 — CID 134888430

IUPAC3-[(1R,4S)-4-hydroxycyclohex-2-en-1-yl]pentane-2,4-dione
SMILESCC(=O)C(C(C)=O)[C@H]1C=C[C@@H](O)CC1
InChIInChI=1S/C11H16O3/c1-7(12)11(8(2)13)9-3-5-10(14)6-4-9/h3,5,9-11,14H,4,6H2,1-2H3/t9-,10+/m0/s1
InChIKeyQEFLSUUFNBHWAW-VHSXEESVSA-N
MW196.25 g/mol
LogP1.11
Rot. Bonds3

About 3-[(1R,4S)-4-hydroxycyclohex-2-en-1-yl]pentane-2,4-dione

3-[(1R,4S)-4-hydroxycyclohex-2-en-1-yl]pentane-2,4-dione (PubChem CID 134888430) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is 3-[(1R,4S)-4-hydroxycyclohex-2-en-1-yl]pentane-2,4-dione.

Molecular Properties

Compound Name3-[(1R,4S)-4-hydroxycyclohex-2-en-1-yl]pentane-2,4-dione
PubChem CID134888430
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name3-[(1R,4S)-4-hydroxycyclohex-2-en-1-yl]pentane-2,4-dione
SMILESCC(=O)C(C(C)=O)[C@H]1C=C[C@@H](O)CC1
InChIInChI=1S/C11H16O3/c1-7(12)11(8(2)13)9-3-5-10(14)6-4-9/h3,5,9-11,14H,4,6H2,1-2H3/t9-,10+/m0/s1
InChIKeyQEFLSUUFNBHWAW-VHSXEESVSA-N
XLogP1.11
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R,4S)-4-hydroxycyclohex-2-en-1-yl]pentane-2,4-dione?
The IUPAC name of 3-[(1R,4S)-4-hydroxycyclohex-2-en-1-yl]pentane-2,4-dione (CID 134888430) is 3-[(1R,4S)-4-hydroxycyclohex-2-en-1-yl]pentane-2,4-dione.
What is the SMILES notation for 3-[(1R,4S)-4-hydroxycyclohex-2-en-1-yl]pentane-2,4-dione?
The canonical SMILES for 3-[(1R,4S)-4-hydroxycyclohex-2-en-1-yl]pentane-2,4-dione is CC(=O)C(C(C)=O)[C@H]1C=C[C@@H](O)CC1.
What is the InChIKey of 3-[(1R,4S)-4-hydroxycyclohex-2-en-1-yl]pentane-2,4-dione?
The InChIKey is QEFLSUUFNBHWAW-VHSXEESVSA-N. The full InChI is InChI=1S/C11H16O3/c1-7(12)11(8(2)13)9-3-5-10(14)6-4-9/h3,5,9-11,14H,4,6H2,1-2H3/t9-,10+/m0/s1.
What are the key properties of 3-[(1R,4S)-4-hydroxycyclohex-2-en-1-yl]pentane-2,4-dione?
3-[(1R,4S)-4-hydroxycyclohex-2-en-1-yl]pentane-2,4-dione has a molecular weight of 196.25 g/mol, XLogP of 1.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,4S)-4-hydroxycyclohex-2-en-1-yl]pentane-2,4-dione is sourced from PubChem (CID 134888430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).