1-(1,3-dioxolan-2-yl)hept-5-yn-2-one

C10H14O3 — CID 103543826

IUPAC1-(1,3-dioxolan-2-yl)hept-5-yn-2-one
SMILESCC#CCCC(=O)CC1OCCO1
InChIInChI=1S/C10H14O3/c1-2-3-4-5-9(11)8-10-12-6-7-13-10/h10H,4-8H2,1H3
InChIKeyZOJUZADHJAHIMR-UHFFFAOYSA-N
MW182.22 g/mol
LogP1.12
Rot. Bonds4

About 1-(1,3-dioxolan-2-yl)hept-5-yn-2-one

1-(1,3-dioxolan-2-yl)hept-5-yn-2-one (PubChem CID 103543826) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is 1-(1,3-dioxolan-2-yl)hept-5-yn-2-one.

Molecular Properties

Compound Name1-(1,3-dioxolan-2-yl)hept-5-yn-2-one
PubChem CID103543826
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Name1-(1,3-dioxolan-2-yl)hept-5-yn-2-one
SMILESCC#CCCC(=O)CC1OCCO1
InChIInChI=1S/C10H14O3/c1-2-3-4-5-9(11)8-10-12-6-7-13-10/h10H,4-8H2,1H3
InChIKeyZOJUZADHJAHIMR-UHFFFAOYSA-N
XLogP1.12
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-dioxolan-2-yl)hept-5-yn-2-one?
The IUPAC name of 1-(1,3-dioxolan-2-yl)hept-5-yn-2-one (CID 103543826) is 1-(1,3-dioxolan-2-yl)hept-5-yn-2-one.
What is the SMILES notation for 1-(1,3-dioxolan-2-yl)hept-5-yn-2-one?
The canonical SMILES for 1-(1,3-dioxolan-2-yl)hept-5-yn-2-one is CC#CCCC(=O)CC1OCCO1.
What is the InChIKey of 1-(1,3-dioxolan-2-yl)hept-5-yn-2-one?
The InChIKey is ZOJUZADHJAHIMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3/c1-2-3-4-5-9(11)8-10-12-6-7-13-10/h10H,4-8H2,1H3.
What are the key properties of 1-(1,3-dioxolan-2-yl)hept-5-yn-2-one?
1-(1,3-dioxolan-2-yl)hept-5-yn-2-one has a molecular weight of 182.22 g/mol, XLogP of 1.12, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dioxolan-2-yl)hept-5-yn-2-one is sourced from PubChem (CID 103543826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).