(5R,6R)-6-acetyl-6-(3,3-diethoxypropyl)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one

C19H30O4 — CID 11381692

IUPAC(5R,6R)-6-acetyl-6-(3,3-diethoxypropyl)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one
SMILESC=C(C)[C@H]1CC=C(C)C(=O)[C@@]1(CCC(OCC)OCC)C(C)=O
InChIInChI=1S/C19H30O4/c1-7-22-17(23-8-2)11-12-19(15(6)20)16(13(3)4)10-9-14(5)18(19)21/h9,16-17H,3,7-8,10-12H2,1-2,4-6H3/t16-,19+/m1/s1
InChIKeySORXHVHQNVFEPQ-APWZRJJASA-N
MW322.45 g/mol
LogP3.85
Rot. Bonds9

About (5R,6R)-6-acetyl-6-(3,3-diethoxypropyl)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one

(5R,6R)-6-acetyl-6-(3,3-diethoxypropyl)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one (PubChem CID 11381692) has the molecular formula C19H30O4 and a molecular weight of 322.45 g/mol. Its IUPAC name is (5R,6R)-6-acetyl-6-(3,3-diethoxypropyl)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one.

Molecular Properties

Compound Name(5R,6R)-6-acetyl-6-(3,3-diethoxypropyl)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one
PubChem CID11381692
Molecular FormulaC19H30O4
Molecular Weight322.45 g/mol
Exact Mass322.21
IUPAC Name(5R,6R)-6-acetyl-6-(3,3-diethoxypropyl)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one
SMILESC=C(C)[C@H]1CC=C(C)C(=O)[C@@]1(CCC(OCC)OCC)C(C)=O
InChIInChI=1S/C19H30O4/c1-7-22-17(23-8-2)11-12-19(15(6)20)16(13(3)4)10-9-14(5)18(19)21/h9,16-17H,3,7-8,10-12H2,1-2,4-6H3/t16-,19+/m1/s1
InChIKeySORXHVHQNVFEPQ-APWZRJJASA-N
XLogP3.85
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5R,6R)-6-acetyl-6-(3,3-diethoxypropyl)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one?
The IUPAC name of (5R,6R)-6-acetyl-6-(3,3-diethoxypropyl)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one (CID 11381692) is (5R,6R)-6-acetyl-6-(3,3-diethoxypropyl)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one.
What is the SMILES notation for (5R,6R)-6-acetyl-6-(3,3-diethoxypropyl)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one?
The canonical SMILES for (5R,6R)-6-acetyl-6-(3,3-diethoxypropyl)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one is C=C(C)[C@H]1CC=C(C)C(=O)[C@@]1(CCC(OCC)OCC)C(C)=O.
What is the InChIKey of (5R,6R)-6-acetyl-6-(3,3-diethoxypropyl)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one?
The InChIKey is SORXHVHQNVFEPQ-APWZRJJASA-N. The full InChI is InChI=1S/C19H30O4/c1-7-22-17(23-8-2)11-12-19(15(6)20)16(13(3)4)10-9-14(5)18(19)21/h9,16-17H,3,7-8,10-12H2,1-2,4-6H3/t16-,19+/m1/s1.
What are the key properties of (5R,6R)-6-acetyl-6-(3,3-diethoxypropyl)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one?
(5R,6R)-6-acetyl-6-(3,3-diethoxypropyl)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one has a molecular weight of 322.45 g/mol, XLogP of 3.85, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6R)-6-acetyl-6-(3,3-diethoxypropyl)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one is sourced from PubChem (CID 11381692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).