(5R)-5-hept-2-ynyl-2,2-dimethyl-1,3-dioxolan-4-one

C12H18O3 — CID 11769758

IUPAC(5R)-5-hept-2-ynyl-2,2-dimethyl-1,3-dioxolan-4-one
SMILESCCCCC#CC[C@H]1OC(C)(C)OC1=O
InChIInChI=1S/C12H18O3/c1-4-5-6-7-8-9-10-11(13)15-12(2,3)14-10/h10H,4-6,9H2,1-3H3/t10-/m1/s1
InChIKeyUHBJFPDHILXZOJ-SNVBAGLBSA-N
MW210.27 g/mol
LogP2.25
Rot. Bonds3

About (5R)-5-hept-2-ynyl-2,2-dimethyl-1,3-dioxolan-4-one

(5R)-5-hept-2-ynyl-2,2-dimethyl-1,3-dioxolan-4-one (PubChem CID 11769758) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is (5R)-5-hept-2-ynyl-2,2-dimethyl-1,3-dioxolan-4-one.

Molecular Properties

Compound Name(5R)-5-hept-2-ynyl-2,2-dimethyl-1,3-dioxolan-4-one
PubChem CID11769758
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name(5R)-5-hept-2-ynyl-2,2-dimethyl-1,3-dioxolan-4-one
SMILESCCCCC#CC[C@H]1OC(C)(C)OC1=O
InChIInChI=1S/C12H18O3/c1-4-5-6-7-8-9-10-11(13)15-12(2,3)14-10/h10H,4-6,9H2,1-3H3/t10-/m1/s1
InChIKeyUHBJFPDHILXZOJ-SNVBAGLBSA-N
XLogP2.25
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (5R)-5-hept-2-ynyl-2,2-dimethyl-1,3-dioxolan-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5S)-5-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxolan-4-one
CID 10975778
(4Z,5S)-2,2-dimethyl-4-propylidene-5-tetradec-7-ynyl-1,3-dioxolane
CID 58429883
ethene;3-methyl-6-undec-2-ynyl-1,4-dioxane-2,5-dione
CID 143641284
ethyl 2-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)acetate
CID 147020402
3,4-bis(non-4-ynyl)cyclobut-3-ene-1,2-dione
CID 11823591
methyl 2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]acetate
CID 129184793
pentadeca-5,10-diyne
CID 15530767
2-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)ethyl methanesulfonate
CID 22639903
(5R)-5-(2-hydroxy-2-methoxyethyl)-2,2-dimethyl-1,3-dioxolan-4-one
CID 163955242
5,6-dimethoxy-5,6-dimethyl-3-tetradec-8-en-6,10-diynyl-1,4-dioxan-2-one
CID 74956738
(4S,5R)-5-hept-2-ynyl-4-hydroxycyclopent-2-en-1-one
CID 130917813
5-[2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]-1-hydroxyethylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 54749074

Frequently Asked Questions

What is the IUPAC name of (5R)-5-hept-2-ynyl-2,2-dimethyl-1,3-dioxolan-4-one?
The IUPAC name of (5R)-5-hept-2-ynyl-2,2-dimethyl-1,3-dioxolan-4-one (CID 11769758) is (5R)-5-hept-2-ynyl-2,2-dimethyl-1,3-dioxolan-4-one.
What is the SMILES notation for (5R)-5-hept-2-ynyl-2,2-dimethyl-1,3-dioxolan-4-one?
The canonical SMILES for (5R)-5-hept-2-ynyl-2,2-dimethyl-1,3-dioxolan-4-one is CCCCC#CC[C@H]1OC(C)(C)OC1=O.
What is the InChIKey of (5R)-5-hept-2-ynyl-2,2-dimethyl-1,3-dioxolan-4-one?
The InChIKey is UHBJFPDHILXZOJ-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H18O3/c1-4-5-6-7-8-9-10-11(13)15-12(2,3)14-10/h10H,4-6,9H2,1-3H3/t10-/m1/s1.
What are the key properties of (5R)-5-hept-2-ynyl-2,2-dimethyl-1,3-dioxolan-4-one?
(5R)-5-hept-2-ynyl-2,2-dimethyl-1,3-dioxolan-4-one has a molecular weight of 210.27 g/mol, XLogP of 2.25, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-hept-2-ynyl-2,2-dimethyl-1,3-dioxolan-4-one is sourced from PubChem (CID 11769758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).