1-(1,3-dioxolan-2-yl)-4-methylpent-3-en-2-one

C9H14O3 — CID 3043692

IUPAC1-(1,3-dioxolan-2-yl)-4-methylpent-3-en-2-one
SMILESCC(C)=CC(=O)CC1OCCO1
InChIInChI=1S/C9H14O3/c1-7(2)5-8(10)6-9-11-3-4-12-9/h5,9H,3-4,6H2,1-2H3
InChIKeyXFMQMJJSHVGNBG-UHFFFAOYSA-N
MW170.21 g/mol
LogP1.28
Rot. Bonds3

About 1-(1,3-dioxolan-2-yl)-4-methylpent-3-en-2-one

1-(1,3-dioxolan-2-yl)-4-methylpent-3-en-2-one (PubChem CID 3043692) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is 1-(1,3-dioxolan-2-yl)-4-methylpent-3-en-2-one.

Molecular Properties

Compound Name1-(1,3-dioxolan-2-yl)-4-methylpent-3-en-2-one
PubChem CID3043692
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name1-(1,3-dioxolan-2-yl)-4-methylpent-3-en-2-one
SMILESCC(C)=CC(=O)CC1OCCO1
InChIInChI=1S/C9H14O3/c1-7(2)5-8(10)6-9-11-3-4-12-9/h5,9H,3-4,6H2,1-2H3
InChIKeyXFMQMJJSHVGNBG-UHFFFAOYSA-N
XLogP1.28
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-dioxolan-2-yl)-4-methylpent-3-en-2-one?
The IUPAC name of 1-(1,3-dioxolan-2-yl)-4-methylpent-3-en-2-one (CID 3043692) is 1-(1,3-dioxolan-2-yl)-4-methylpent-3-en-2-one.
What is the SMILES notation for 1-(1,3-dioxolan-2-yl)-4-methylpent-3-en-2-one?
The canonical SMILES for 1-(1,3-dioxolan-2-yl)-4-methylpent-3-en-2-one is CC(C)=CC(=O)CC1OCCO1.
What is the InChIKey of 1-(1,3-dioxolan-2-yl)-4-methylpent-3-en-2-one?
The InChIKey is XFMQMJJSHVGNBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3/c1-7(2)5-8(10)6-9-11-3-4-12-9/h5,9H,3-4,6H2,1-2H3.
What are the key properties of 1-(1,3-dioxolan-2-yl)-4-methylpent-3-en-2-one?
1-(1,3-dioxolan-2-yl)-4-methylpent-3-en-2-one has a molecular weight of 170.21 g/mol, XLogP of 1.28, 3 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)-4-methylpent-3-en-2-one is sourced from PubChem (CID 3043692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).