7-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethylheptan-3-one

C14H26O3 — CID 11791366

IUPAC7-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethylheptan-3-one
SMILESCC1(C)OCC(CCCCC(=O)C(C)(C)C)O1
InChIInChI=1S/C14H26O3/c1-13(2,3)12(15)9-7-6-8-11-10-16-14(4,5)17-11/h11H,6-10H2,1-5H3
InChIKeyWIJFXWICOCXKFJ-UHFFFAOYSA-N
MW242.36 g/mol
LogP3.31
Rot. Bonds5

About 7-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethylheptan-3-one

7-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethylheptan-3-one (PubChem CID 11791366) has the molecular formula C14H26O3 and a molecular weight of 242.36 g/mol. Its IUPAC name is 7-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethylheptan-3-one.

Molecular Properties

Compound Name7-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethylheptan-3-one
PubChem CID11791366
Molecular FormulaC14H26O3
Molecular Weight242.36 g/mol
Exact Mass242.19
IUPAC Name7-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethylheptan-3-one
SMILESCC1(C)OCC(CCCCC(=O)C(C)(C)C)O1
InChIInChI=1S/C14H26O3/c1-13(2,3)12(15)9-7-6-8-11-10-16-14(4,5)17-11/h11H,6-10H2,1-5H3
InChIKeyWIJFXWICOCXKFJ-UHFFFAOYSA-N
XLogP3.31
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.36
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

8,11-Dioxadispiro(3.2.4^(7).2^(4))tridecan-2-one
CID 118275464
1,4-Dioxadispiro(4.2.5^(8).2^(5))pentadecan-11-one
CID 165997398
6-(2,2-Dimethyl-1,3-dioxolan-4-yl)hexan-2-one
CID 69810804
3-(2-(2-Methyl-1,3-dioxolan-2-yl)ethyl)octan-2-one
CID 25062353
3-[2-(1,3-Dioxolan-2-yl)ethyl]-3-methylcyclohexan-1-one
CID 12452561
5-Methyl-1-(2-methyl-1,3-dioxolan-2-yl)-3-hexanone
CID 13040590
3-[2-Methyl-1-(2-methyl-1,3-dioxolan-2-yl)propan-2-yl]cyclopentan-1-one
CID 15122652
1-(2-Ethyl-1,3-dioxolan-2-yl)-5-methylhexan-3-one
CID 134895321
5-Methyl-1-(2-propan-2-yl-1,3-dioxolan-2-yl)hexan-3-one
CID 134895324
5-Methyl-1-(2-propyl-1,3-dioxolan-2-yl)hexan-3-one
CID 134895385
6-(2-Methyl-1,3-dioxolan-2-yl)dodecan-5-one
CID 134978685
5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethylhexan-3-one
CID 146020070

Frequently Asked Questions

What is the IUPAC name of 7-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethylheptan-3-one?
The IUPAC name of 7-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethylheptan-3-one (CID 11791366) is 7-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethylheptan-3-one.
What is the SMILES notation for 7-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethylheptan-3-one?
The canonical SMILES for 7-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethylheptan-3-one is CC1(C)OCC(CCCCC(=O)C(C)(C)C)O1.
What is the InChIKey of 7-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethylheptan-3-one?
The InChIKey is WIJFXWICOCXKFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O3/c1-13(2,3)12(15)9-7-6-8-11-10-16-14(4,5)17-11/h11H,6-10H2,1-5H3.
What are the key properties of 7-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethylheptan-3-one?
7-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethylheptan-3-one has a molecular weight of 242.36 g/mol, XLogP of 3.31, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethylheptan-3-one is sourced from PubChem (CID 11791366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).