8-(2-methyl-1,3-dioxolan-2-yl)-4-methylideneoctan-3-one

C13H22O3 — CID 145219054

IUPAC8-(2-methyl-1,3-dioxolan-2-yl)-4-methylideneoctan-3-one
SMILESC=C(CCCCC1(C)OCCO1)C(=O)CC
InChIInChI=1S/C13H22O3/c1-4-12(14)11(2)7-5-6-8-13(3)15-9-10-16-13/h2,4-10H2,1,3H3
InChIKeyAACDTPZMDXXXQH-UHFFFAOYSA-N
MW226.32 g/mol
LogP2.85
Rot. Bonds7

About 8-(2-methyl-1,3-dioxolan-2-yl)-4-methylideneoctan-3-one

8-(2-methyl-1,3-dioxolan-2-yl)-4-methylideneoctan-3-one (PubChem CID 145219054) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is 8-(2-methyl-1,3-dioxolan-2-yl)-4-methylideneoctan-3-one.

Molecular Properties

Compound Name8-(2-methyl-1,3-dioxolan-2-yl)-4-methylideneoctan-3-one
PubChem CID145219054
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name8-(2-methyl-1,3-dioxolan-2-yl)-4-methylideneoctan-3-one
SMILESC=C(CCCCC1(C)OCCO1)C(=O)CC
InChIInChI=1S/C13H22O3/c1-4-12(14)11(2)7-5-6-8-13(3)15-9-10-16-13/h2,4-10H2,1,3H3
InChIKeyAACDTPZMDXXXQH-UHFFFAOYSA-N
XLogP2.85
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.85
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'}

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Frequently Asked Questions

What is the IUPAC name of 8-(2-methyl-1,3-dioxolan-2-yl)-4-methylideneoctan-3-one?
The IUPAC name of 8-(2-methyl-1,3-dioxolan-2-yl)-4-methylideneoctan-3-one (CID 145219054) is 8-(2-methyl-1,3-dioxolan-2-yl)-4-methylideneoctan-3-one.
What is the SMILES notation for 8-(2-methyl-1,3-dioxolan-2-yl)-4-methylideneoctan-3-one?
The canonical SMILES for 8-(2-methyl-1,3-dioxolan-2-yl)-4-methylideneoctan-3-one is C=C(CCCCC1(C)OCCO1)C(=O)CC.
What is the InChIKey of 8-(2-methyl-1,3-dioxolan-2-yl)-4-methylideneoctan-3-one?
The InChIKey is AACDTPZMDXXXQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O3/c1-4-12(14)11(2)7-5-6-8-13(3)15-9-10-16-13/h2,4-10H2,1,3H3.
What are the key properties of 8-(2-methyl-1,3-dioxolan-2-yl)-4-methylideneoctan-3-one?
8-(2-methyl-1,3-dioxolan-2-yl)-4-methylideneoctan-3-one has a molecular weight of 226.32 g/mol, XLogP of 2.85, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-methyl-1,3-dioxolan-2-yl)-4-methylideneoctan-3-one is sourced from PubChem (CID 145219054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).