(2R,5E,6R)-2-tert-butyl-5-(4,4-dimethylpent-2-ynylidene)-6-methyl-1,3-dioxan-4-one

C16H24O3 — CID 10912391

IUPAC(2R,5E,6R)-2-tert-butyl-5-(4,4-dimethylpent-2-ynylidene)-6-methyl-1,3-dioxan-4-one
SMILESC[C@H]1O[C@@H](C(C)(C)C)OC(=O)/C1=C/C#CC(C)(C)C
InChIInChI=1S/C16H24O3/c1-11-12(9-8-10-15(2,3)4)13(17)19-14(18-11)16(5,6)7/h9,11,14H,1-7H3/b12-9+/t11-,14-/m1/s1
InChIKeyRRTQOQDASOXGQN-XEGJVCIASA-N
MW264.36 g/mol
LogP3.30
Rot. Bonds

About (2R,5E,6R)-2-tert-butyl-5-(4,4-dimethylpent-2-ynylidene)-6-methyl-1,3-dioxan-4-one

(2R,5E,6R)-2-tert-butyl-5-(4,4-dimethylpent-2-ynylidene)-6-methyl-1,3-dioxan-4-one (PubChem CID 10912391) has the molecular formula C16H24O3 and a molecular weight of 264.36 g/mol. Its IUPAC name is (2R,5E,6R)-2-tert-butyl-5-(4,4-dimethylpent-2-ynylidene)-6-methyl-1,3-dioxan-4-one.

Molecular Properties

Compound Name(2R,5E,6R)-2-tert-butyl-5-(4,4-dimethylpent-2-ynylidene)-6-methyl-1,3-dioxan-4-one
PubChem CID10912391
Molecular FormulaC16H24O3
Molecular Weight264.36 g/mol
Exact Mass264.17
IUPAC Name(2R,5E,6R)-2-tert-butyl-5-(4,4-dimethylpent-2-ynylidene)-6-methyl-1,3-dioxan-4-one
SMILESC[C@H]1O[C@@H](C(C)(C)C)OC(=O)/C1=C/C#CC(C)(C)C
InChIInChI=1S/C16H24O3/c1-11-12(9-8-10-15(2,3)4)13(17)19-14(18-11)16(5,6)7/h9,11,14H,1-7H3/b12-9+/t11-,14-/m1/s1
InChIKeyRRTQOQDASOXGQN-XEGJVCIASA-N
XLogP3.30
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.36
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,5E,6R)-2-tert-butyl-5-(4,4-dimethylpent-2-ynylidene)-6-methyl-1,3-dioxan-4-one?
The IUPAC name of (2R,5E,6R)-2-tert-butyl-5-(4,4-dimethylpent-2-ynylidene)-6-methyl-1,3-dioxan-4-one (CID 10912391) is (2R,5E,6R)-2-tert-butyl-5-(4,4-dimethylpent-2-ynylidene)-6-methyl-1,3-dioxan-4-one.
What is the SMILES notation for (2R,5E,6R)-2-tert-butyl-5-(4,4-dimethylpent-2-ynylidene)-6-methyl-1,3-dioxan-4-one?
The canonical SMILES for (2R,5E,6R)-2-tert-butyl-5-(4,4-dimethylpent-2-ynylidene)-6-methyl-1,3-dioxan-4-one is C[C@H]1O[C@@H](C(C)(C)C)OC(=O)/C1=C/C#CC(C)(C)C.
What is the InChIKey of (2R,5E,6R)-2-tert-butyl-5-(4,4-dimethylpent-2-ynylidene)-6-methyl-1,3-dioxan-4-one?
The InChIKey is RRTQOQDASOXGQN-XEGJVCIASA-N. The full InChI is InChI=1S/C16H24O3/c1-11-12(9-8-10-15(2,3)4)13(17)19-14(18-11)16(5,6)7/h9,11,14H,1-7H3/b12-9+/t11-,14-/m1/s1.
What are the key properties of (2R,5E,6R)-2-tert-butyl-5-(4,4-dimethylpent-2-ynylidene)-6-methyl-1,3-dioxan-4-one?
(2R,5E,6R)-2-tert-butyl-5-(4,4-dimethylpent-2-ynylidene)-6-methyl-1,3-dioxan-4-one has a molecular weight of 264.36 g/mol, XLogP of 3.30, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5E,6R)-2-tert-butyl-5-(4,4-dimethylpent-2-ynylidene)-6-methyl-1,3-dioxan-4-one is sourced from PubChem (CID 10912391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).