(4R,5R)-4-(dimethoxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-one

C13H22O3 — CID 11117756

IUPAC(4R,5R)-4-(dimethoxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-one
SMILESCOC(OC)[C@H]1C=C(C)C(=O)C[C@@H]1C(C)C
InChIInChI=1S/C13H22O3/c1-8(2)10-7-12(14)9(3)6-11(10)13(15-4)16-5/h6,8,10-11,13H,7H2,1-5H3/t10-,11+/m1/s1
InChIKeyKSPYNOZAOXDYEF-MNOVXSKESA-N
MW226.32 g/mol
LogP2.41
Rot. Bonds4

About (4R,5R)-4-(dimethoxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-one

(4R,5R)-4-(dimethoxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-one (PubChem CID 11117756) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is (4R,5R)-4-(dimethoxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-one.

Molecular Properties

Compound Name(4R,5R)-4-(dimethoxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-one
PubChem CID11117756
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name(4R,5R)-4-(dimethoxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-one
SMILESCOC(OC)[C@H]1C=C(C)C(=O)C[C@@H]1C(C)C
InChIInChI=1S/C13H22O3/c1-8(2)10-7-12(14)9(3)6-11(10)13(15-4)16-5/h6,8,10-11,13H,7H2,1-5H3/t10-,11+/m1/s1
InChIKeyKSPYNOZAOXDYEF-MNOVXSKESA-N
XLogP2.41
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R,5R)-4-(dimethoxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-one?
The IUPAC name of (4R,5R)-4-(dimethoxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-one (CID 11117756) is (4R,5R)-4-(dimethoxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-one.
What is the SMILES notation for (4R,5R)-4-(dimethoxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-one?
The canonical SMILES for (4R,5R)-4-(dimethoxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-one is COC(OC)[C@H]1C=C(C)C(=O)C[C@@H]1C(C)C.
What is the InChIKey of (4R,5R)-4-(dimethoxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-one?
The InChIKey is KSPYNOZAOXDYEF-MNOVXSKESA-N. The full InChI is InChI=1S/C13H22O3/c1-8(2)10-7-12(14)9(3)6-11(10)13(15-4)16-5/h6,8,10-11,13H,7H2,1-5H3/t10-,11+/m1/s1.
What are the key properties of (4R,5R)-4-(dimethoxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-one?
(4R,5R)-4-(dimethoxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-one has a molecular weight of 226.32 g/mol, XLogP of 2.41, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-4-(dimethoxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-one is sourced from PubChem (CID 11117756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).