(4R)-4-[(E,3R)-3-hydroxybut-1-enyl]-3-(hydroxymethyl)-5,5-dimethylcyclohex-2-en-1-one

C13H20O3 — CID 11053300

IUPAC(4R)-4-[(E,3R)-3-hydroxybut-1-enyl]-3-(hydroxymethyl)-5,5-dimethylcyclohex-2-en-1-one
SMILESC[C@@H](O)/C=C/[C@H]1C(CO)=CC(=O)CC1(C)C
InChIInChI=1S/C13H20O3/c1-9(15)4-5-12-10(8-14)6-11(16)7-13(12,2)3/h4-6,9,12,14-15H,7-8H2,1-3H3/b5-4+/t9-,12+/m1/s1
InChIKeyNSPUEQDFCJBNBF-DMKSKQPMSA-N
MW224.30 g/mol
LogP1.46
Rot. Bonds3

About (4R)-4-[(E,3R)-3-hydroxybut-1-enyl]-3-(hydroxymethyl)-5,5-dimethylcyclohex-2-en-1-one

(4R)-4-[(E,3R)-3-hydroxybut-1-enyl]-3-(hydroxymethyl)-5,5-dimethylcyclohex-2-en-1-one (PubChem CID 11053300) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is (4R)-4-[(E,3R)-3-hydroxybut-1-enyl]-3-(hydroxymethyl)-5,5-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name(4R)-4-[(E,3R)-3-hydroxybut-1-enyl]-3-(hydroxymethyl)-5,5-dimethylcyclohex-2-en-1-one
PubChem CID11053300
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Name(4R)-4-[(E,3R)-3-hydroxybut-1-enyl]-3-(hydroxymethyl)-5,5-dimethylcyclohex-2-en-1-one
SMILESC[C@@H](O)/C=C/[C@H]1C(CO)=CC(=O)CC1(C)C
InChIInChI=1S/C13H20O3/c1-9(15)4-5-12-10(8-14)6-11(16)7-13(12,2)3/h4-6,9,12,14-15H,7-8H2,1-3H3/b5-4+/t9-,12+/m1/s1
InChIKeyNSPUEQDFCJBNBF-DMKSKQPMSA-N
XLogP1.46
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(E,3R)-3-hydroxybut-1-enyl]-3-(hydroxymethyl)-5,5-dimethylcyclohex-2-en-1-one?
The IUPAC name of (4R)-4-[(E,3R)-3-hydroxybut-1-enyl]-3-(hydroxymethyl)-5,5-dimethylcyclohex-2-en-1-one (CID 11053300) is (4R)-4-[(E,3R)-3-hydroxybut-1-enyl]-3-(hydroxymethyl)-5,5-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for (4R)-4-[(E,3R)-3-hydroxybut-1-enyl]-3-(hydroxymethyl)-5,5-dimethylcyclohex-2-en-1-one?
The canonical SMILES for (4R)-4-[(E,3R)-3-hydroxybut-1-enyl]-3-(hydroxymethyl)-5,5-dimethylcyclohex-2-en-1-one is C[C@@H](O)/C=C/[C@H]1C(CO)=CC(=O)CC1(C)C.
What is the InChIKey of (4R)-4-[(E,3R)-3-hydroxybut-1-enyl]-3-(hydroxymethyl)-5,5-dimethylcyclohex-2-en-1-one?
The InChIKey is NSPUEQDFCJBNBF-DMKSKQPMSA-N. The full InChI is InChI=1S/C13H20O3/c1-9(15)4-5-12-10(8-14)6-11(16)7-13(12,2)3/h4-6,9,12,14-15H,7-8H2,1-3H3/b5-4+/t9-,12+/m1/s1.
What are the key properties of (4R)-4-[(E,3R)-3-hydroxybut-1-enyl]-3-(hydroxymethyl)-5,5-dimethylcyclohex-2-en-1-one?
(4R)-4-[(E,3R)-3-hydroxybut-1-enyl]-3-(hydroxymethyl)-5,5-dimethylcyclohex-2-en-1-one has a molecular weight of 224.30 g/mol, XLogP of 1.46, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(E,3R)-3-hydroxybut-1-enyl]-3-(hydroxymethyl)-5,5-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 11053300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).