4-(2-methyl-1,3-dioxolan-2-yl)butanal;5-(2-methyl-1,3-dioxolan-2-yl)pentan-2-one

C17H30O6 — CID 159939694

IUPAC4-(2-methyl-1,3-dioxolan-2-yl)butanal;5-(2-methyl-1,3-dioxolan-2-yl)pentan-2-one
SMILESCC(=O)CCCC1(C)OCCO1.CC1(CCCC=O)OCCO1
InChIInChI=1S/C9H16O3.C8H14O3/c1-8(10)4-3-5-9(2)11-6-7-12-9;1-8(4-2-3-5-9)10-6-7-11-8/h3-7H2,1-2H3;5H,2-4,6-7H2,1H3
InChIKeyOASFKERTNMYJOB-UHFFFAOYSA-N
MW330.42 g/mol
LogP2.63
Rot. Bonds8

About 4-(2-methyl-1,3-dioxolan-2-yl)butanal;5-(2-methyl-1,3-dioxolan-2-yl)pentan-2-one

4-(2-methyl-1,3-dioxolan-2-yl)butanal;5-(2-methyl-1,3-dioxolan-2-yl)pentan-2-one (PubChem CID 159939694) has the molecular formula C17H30O6 and a molecular weight of 330.42 g/mol. Its IUPAC name is 4-(2-methyl-1,3-dioxolan-2-yl)butanal;5-(2-methyl-1,3-dioxolan-2-yl)pentan-2-one.

Molecular Properties

Compound Name4-(2-methyl-1,3-dioxolan-2-yl)butanal;5-(2-methyl-1,3-dioxolan-2-yl)pentan-2-one
PubChem CID159939694
Molecular FormulaC17H30O6
Molecular Weight330.42 g/mol
Exact Mass330.20
IUPAC Name4-(2-methyl-1,3-dioxolan-2-yl)butanal;5-(2-methyl-1,3-dioxolan-2-yl)pentan-2-one
SMILESCC(=O)CCCC1(C)OCCO1.CC1(CCCC=O)OCCO1
InChIInChI=1S/C9H16O3.C8H14O3/c1-8(10)4-3-5-9(2)11-6-7-12-9;1-8(4-2-3-5-9)10-6-7-11-8/h3-7H2,1-2H3;5H,2-4,6-7H2,1H3
InChIKeyOASFKERTNMYJOB-UHFFFAOYSA-N
XLogP2.63
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.42
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methyl-1,3-dioxolan-2-yl)butanal;5-(2-methyl-1,3-dioxolan-2-yl)pentan-2-one?
The IUPAC name of 4-(2-methyl-1,3-dioxolan-2-yl)butanal;5-(2-methyl-1,3-dioxolan-2-yl)pentan-2-one (CID 159939694) is 4-(2-methyl-1,3-dioxolan-2-yl)butanal;5-(2-methyl-1,3-dioxolan-2-yl)pentan-2-one.
What is the SMILES notation for 4-(2-methyl-1,3-dioxolan-2-yl)butanal;5-(2-methyl-1,3-dioxolan-2-yl)pentan-2-one?
The canonical SMILES for 4-(2-methyl-1,3-dioxolan-2-yl)butanal;5-(2-methyl-1,3-dioxolan-2-yl)pentan-2-one is CC(=O)CCCC1(C)OCCO1.CC1(CCCC=O)OCCO1.
What is the InChIKey of 4-(2-methyl-1,3-dioxolan-2-yl)butanal;5-(2-methyl-1,3-dioxolan-2-yl)pentan-2-one?
The InChIKey is OASFKERTNMYJOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3.C8H14O3/c1-8(10)4-3-5-9(2)11-6-7-12-9;1-8(4-2-3-5-9)10-6-7-11-8/h3-7H2,1-2H3;5H,2-4,6-7H2,1H3.
What are the key properties of 4-(2-methyl-1,3-dioxolan-2-yl)butanal;5-(2-methyl-1,3-dioxolan-2-yl)pentan-2-one?
4-(2-methyl-1,3-dioxolan-2-yl)butanal;5-(2-methyl-1,3-dioxolan-2-yl)pentan-2-one has a molecular weight of 330.42 g/mol, XLogP of 2.63, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methyl-1,3-dioxolan-2-yl)butanal;5-(2-methyl-1,3-dioxolan-2-yl)pentan-2-one is sourced from PubChem (CID 159939694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).