1-(2,2-dimethyl-1,3-dioxolan-4-yl)hept-2-yn-1-one

C12H18O3 — CID 134898077

IUPAC1-(2,2-dimethyl-1,3-dioxolan-4-yl)hept-2-yn-1-one
SMILESCCCCC#CC(=O)C1COC(C)(C)O1
InChIInChI=1S/C12H18O3/c1-4-5-6-7-8-10(13)11-9-14-12(2,3)15-11/h11H,4-6,9H2,1-3H3
InChIKeyCGRJZZJPHNLSCU-UHFFFAOYSA-N
MW210.27 g/mol
LogP1.90
Rot. Bonds3

About 1-(2,2-dimethyl-1,3-dioxolan-4-yl)hept-2-yn-1-one

1-(2,2-dimethyl-1,3-dioxolan-4-yl)hept-2-yn-1-one (PubChem CID 134898077) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is 1-(2,2-dimethyl-1,3-dioxolan-4-yl)hept-2-yn-1-one.

Molecular Properties

Compound Name1-(2,2-dimethyl-1,3-dioxolan-4-yl)hept-2-yn-1-one
PubChem CID134898077
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name1-(2,2-dimethyl-1,3-dioxolan-4-yl)hept-2-yn-1-one
SMILESCCCCC#CC(=O)C1COC(C)(C)O1
InChIInChI=1S/C12H18O3/c1-4-5-6-7-8-10(13)11-9-14-12(2,3)15-11/h11H,4-6,9H2,1-3H3
InChIKeyCGRJZZJPHNLSCU-UHFFFAOYSA-N
XLogP1.90
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 ≤ 51.90
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_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethyl-1,3-dioxolan-4-yl)hept-2-yn-1-one?
The IUPAC name of 1-(2,2-dimethyl-1,3-dioxolan-4-yl)hept-2-yn-1-one (CID 134898077) is 1-(2,2-dimethyl-1,3-dioxolan-4-yl)hept-2-yn-1-one.
What is the SMILES notation for 1-(2,2-dimethyl-1,3-dioxolan-4-yl)hept-2-yn-1-one?
The canonical SMILES for 1-(2,2-dimethyl-1,3-dioxolan-4-yl)hept-2-yn-1-one is CCCCC#CC(=O)C1COC(C)(C)O1.
What is the InChIKey of 1-(2,2-dimethyl-1,3-dioxolan-4-yl)hept-2-yn-1-one?
The InChIKey is CGRJZZJPHNLSCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3/c1-4-5-6-7-8-10(13)11-9-14-12(2,3)15-11/h11H,4-6,9H2,1-3H3.
What are the key properties of 1-(2,2-dimethyl-1,3-dioxolan-4-yl)hept-2-yn-1-one?
1-(2,2-dimethyl-1,3-dioxolan-4-yl)hept-2-yn-1-one has a molecular weight of 210.27 g/mol, XLogP of 1.90, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethyl-1,3-dioxolan-4-yl)hept-2-yn-1-one is sourced from PubChem (CID 134898077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).