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

C18H32O6 — CID 161106627

IUPAC5-(2-methyl-1,3-dioxolan-2-yl)pentan-2-one;2-methyl-4-(2-methyl-1,3-dioxolan-2-yl)butanal
SMILESCC(=O)CCCC1(C)OCCO1.CC(C=O)CCC1(C)OCCO1
InChIInChI=1S/2C9H16O3/c1-8(7-10)3-4-9(2)11-5-6-12-9;1-8(10)4-3-5-9(2)11-6-7-12-9/h7-8H,3-6H2,1-2H3;3-7H2,1-2H3
InChIKeyUJDCSOMSPQPFBV-UHFFFAOYSA-N
MW344.45 g/mol
LogP2.87
Rot. Bonds8

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

5-(2-methyl-1,3-dioxolan-2-yl)pentan-2-one;2-methyl-4-(2-methyl-1,3-dioxolan-2-yl)butanal (PubChem CID 161106627) has the molecular formula C18H32O6 and a molecular weight of 344.45 g/mol. Its IUPAC name is 5-(2-methyl-1,3-dioxolan-2-yl)pentan-2-one;2-methyl-4-(2-methyl-1,3-dioxolan-2-yl)butanal.

Molecular Properties

Compound Name5-(2-methyl-1,3-dioxolan-2-yl)pentan-2-one;2-methyl-4-(2-methyl-1,3-dioxolan-2-yl)butanal
PubChem CID161106627
Molecular FormulaC18H32O6
Molecular Weight344.45 g/mol
Exact Mass344.22
IUPAC Name5-(2-methyl-1,3-dioxolan-2-yl)pentan-2-one;2-methyl-4-(2-methyl-1,3-dioxolan-2-yl)butanal
SMILESCC(=O)CCCC1(C)OCCO1.CC(C=O)CCC1(C)OCCO1
InChIInChI=1S/2C9H16O3/c1-8(7-10)3-4-9(2)11-5-6-12-9;1-8(10)4-3-5-9(2)11-6-7-12-9/h7-8H,3-6H2,1-2H3;3-7H2,1-2H3
InChIKeyUJDCSOMSPQPFBV-UHFFFAOYSA-N
XLogP2.87
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-6-oxoheptanal
CID 14561323
N-[3-(2-methyl-1,3-dioxolan-2-yl)propyl]-N-(3-oxobutyl)acetamide
CID 20642171
2-methyl-6-(2-methyl-1,3-dioxolan-2-yl)hexan-3-ol
CID 14689313
(4S,5S)-5-hydroxy-4,6-dimethyl-1-(2-methyl-1,3-dioxolan-2-yl)heptan-3-one
CID 23583269
6-(2-methyl-1,3-dioxolan-2-yl)hexanal
CID 11052346
2-methyl-2-(3-methylpentyl)-1,3-dioxolane
CID 13315713
Se-methyl 3-(2-methyl-1,3-dioxolan-2-yl)propaneselenoate
CID 13496983
2-ethyl-2,5-dimethyl-8-(2-methyl-1,3-dioxolan-2-yl)octanoic acid
CID 70994716
2-benzyl-4-(2-methyl-1,3-dioxolan-2-yl)butanal
CID 10243738
(6R)-6-methyl-7-(2-methyl-1,3-dioxolan-2-yl)heptanal
CID 11745985
2-[2-(3-oxobutyl)-1,3-dioxolan-2-yl]acetaldehyde
CID 71390522
[1,1-dichloro-5-(2-methyl-1,3-dioxolan-2-yl)pent-1-en-3-yl]-trimethylsilane
CID 101483838

Frequently Asked Questions

What is the IUPAC name of 5-(2-methyl-1,3-dioxolan-2-yl)pentan-2-one;2-methyl-4-(2-methyl-1,3-dioxolan-2-yl)butanal?
The IUPAC name of 5-(2-methyl-1,3-dioxolan-2-yl)pentan-2-one;2-methyl-4-(2-methyl-1,3-dioxolan-2-yl)butanal (CID 161106627) is 5-(2-methyl-1,3-dioxolan-2-yl)pentan-2-one;2-methyl-4-(2-methyl-1,3-dioxolan-2-yl)butanal.
What is the SMILES notation for 5-(2-methyl-1,3-dioxolan-2-yl)pentan-2-one;2-methyl-4-(2-methyl-1,3-dioxolan-2-yl)butanal?
The canonical SMILES for 5-(2-methyl-1,3-dioxolan-2-yl)pentan-2-one;2-methyl-4-(2-methyl-1,3-dioxolan-2-yl)butanal is CC(=O)CCCC1(C)OCCO1.CC(C=O)CCC1(C)OCCO1.
What is the InChIKey of 5-(2-methyl-1,3-dioxolan-2-yl)pentan-2-one;2-methyl-4-(2-methyl-1,3-dioxolan-2-yl)butanal?
The InChIKey is UJDCSOMSPQPFBV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H16O3/c1-8(7-10)3-4-9(2)11-5-6-12-9;1-8(10)4-3-5-9(2)11-6-7-12-9/h7-8H,3-6H2,1-2H3;3-7H2,1-2H3.
What are the key properties of 5-(2-methyl-1,3-dioxolan-2-yl)pentan-2-one;2-methyl-4-(2-methyl-1,3-dioxolan-2-yl)butanal?
5-(2-methyl-1,3-dioxolan-2-yl)pentan-2-one;2-methyl-4-(2-methyl-1,3-dioxolan-2-yl)butanal has a molecular weight of 344.45 g/mol, XLogP of 2.87, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methyl-1,3-dioxolan-2-yl)pentan-2-one;2-methyl-4-(2-methyl-1,3-dioxolan-2-yl)butanal is sourced from PubChem (CID 161106627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).