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

C16H24O3 — CID 134884569

IUPAC(2R,5E,6R)-2-tert-butyl-5-hept-2-ynylidene-6-methyl-1,3-dioxan-4-one
SMILESCCCCC#C/C=C1/C(=O)O[C@H](C(C)(C)C)O[C@@H]1C
InChIInChI=1S/C16H24O3/c1-6-7-8-9-10-11-13-12(2)18-15(16(3,4)5)19-14(13)17/h11-12,15H,6-8H2,1-5H3/b13-11+/t12-,15-/m1/s1
InChIKeyGNLKTGDJRBXTBB-LDGMUZPGSA-N
MW264.36 g/mol
LogP3.44
Rot. Bonds2

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

(2R,5E,6R)-2-tert-butyl-5-hept-2-ynylidene-6-methyl-1,3-dioxan-4-one (PubChem CID 134884569) 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-hept-2-ynylidene-6-methyl-1,3-dioxan-4-one.

Molecular Properties

Compound Name(2R,5E,6R)-2-tert-butyl-5-hept-2-ynylidene-6-methyl-1,3-dioxan-4-one
PubChem CID134884569
Molecular FormulaC16H24O3
Molecular Weight264.36 g/mol
Exact Mass264.17
IUPAC Name(2R,5E,6R)-2-tert-butyl-5-hept-2-ynylidene-6-methyl-1,3-dioxan-4-one
SMILESCCCCC#C/C=C1/C(=O)O[C@H](C(C)(C)C)O[C@@H]1C
InChIInChI=1S/C16H24O3/c1-6-7-8-9-10-11-13-12(2)18-15(16(3,4)5)19-14(13)17/h11-12,15H,6-8H2,1-5H3/b13-11+/t12-,15-/m1/s1
InChIKeyGNLKTGDJRBXTBB-LDGMUZPGSA-N
XLogP3.44
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.36
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-hept-2-ynylidene-6-methyl-1,3-dioxan-4-one?
The IUPAC name of (2R,5E,6R)-2-tert-butyl-5-hept-2-ynylidene-6-methyl-1,3-dioxan-4-one (CID 134884569) is (2R,5E,6R)-2-tert-butyl-5-hept-2-ynylidene-6-methyl-1,3-dioxan-4-one.
What is the SMILES notation for (2R,5E,6R)-2-tert-butyl-5-hept-2-ynylidene-6-methyl-1,3-dioxan-4-one?
The canonical SMILES for (2R,5E,6R)-2-tert-butyl-5-hept-2-ynylidene-6-methyl-1,3-dioxan-4-one is CCCCC#C/C=C1/C(=O)O[C@H](C(C)(C)C)O[C@@H]1C.
What is the InChIKey of (2R,5E,6R)-2-tert-butyl-5-hept-2-ynylidene-6-methyl-1,3-dioxan-4-one?
The InChIKey is GNLKTGDJRBXTBB-LDGMUZPGSA-N. The full InChI is InChI=1S/C16H24O3/c1-6-7-8-9-10-11-13-12(2)18-15(16(3,4)5)19-14(13)17/h11-12,15H,6-8H2,1-5H3/b13-11+/t12-,15-/m1/s1.
What are the key properties of (2R,5E,6R)-2-tert-butyl-5-hept-2-ynylidene-6-methyl-1,3-dioxan-4-one?
(2R,5E,6R)-2-tert-butyl-5-hept-2-ynylidene-6-methyl-1,3-dioxan-4-one has a molecular weight of 264.36 g/mol, XLogP of 3.44, 2 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-hept-2-ynylidene-6-methyl-1,3-dioxan-4-one is sourced from PubChem (CID 134884569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).