2,6-dimethylheptan-4-one;oxolane

C13H26O2 — CID 23467085

IUPAC2,6-dimethylheptan-4-one;oxolane
SMILESC1CCOC1.CC(C)CC(=O)CC(C)C
InChIInChI=1S/C9H18O.C4H8O/c1-7(2)5-9(10)6-8(3)4;1-2-4-5-3-1/h7-8H,5-6H2,1-4H3;1-4H2
InChIKeyJCGUNDRGQSCMJZ-UHFFFAOYSA-N
MW214.35 g/mol
LogP3.44
Rot. Bonds4

About 2,6-dimethylheptan-4-one;oxolane

2,6-dimethylheptan-4-one;oxolane (PubChem CID 23467085) has the molecular formula C13H26O2 and a molecular weight of 214.35 g/mol. Its IUPAC name is 2,6-dimethylheptan-4-one;oxolane.

Molecular Properties

Compound Name2,6-dimethylheptan-4-one;oxolane
PubChem CID23467085
Molecular FormulaC13H26O2
Molecular Weight214.35 g/mol
Exact Mass214.19
IUPAC Name2,6-dimethylheptan-4-one;oxolane
SMILESC1CCOC1.CC(C)CC(=O)CC(C)C
InChIInChI=1S/C9H18O.C4H8O/c1-7(2)5-9(10)6-8(3)4;1-2-4-5-3-1/h7-8H,5-6H2,1-4H3;1-4H2
InChIKeyJCGUNDRGQSCMJZ-UHFFFAOYSA-N
XLogP3.44
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.35
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

chloromethane;2,6-dimethylheptan-4-one
CID 174654113
oxolane;propan-2-ol;propan-2-one
CID 174956969
acetic acid;2,6-dimethylheptan-4-one
CID 135383464
1-hydroxy-2,6-dimethylheptan-4-one
CID 157270370
oxolane;propan-2-one
CID 22559816
oxolane;propan-2-ol
CID 22597222
2-methylpropane;oxolane
CID 70603205
(2S)-2-amino-3-methylbutanoic acid;oxolane
CID 67900314
2-methyl-N-(2-methylpropyl)propanamide;molecular hydrogen;oxolane
CID 169251481
oxolane;propanoic acid
CID 162183532
(2S)-2-amino-3-methylbutanoic acid;oxane
CID 67588156
diethyl 2-methylpropanedioate;oxolane
CID 174718682

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethylheptan-4-one;oxolane?
The IUPAC name of 2,6-dimethylheptan-4-one;oxolane (CID 23467085) is 2,6-dimethylheptan-4-one;oxolane.
What is the SMILES notation for 2,6-dimethylheptan-4-one;oxolane?
The canonical SMILES for 2,6-dimethylheptan-4-one;oxolane is C1CCOC1.CC(C)CC(=O)CC(C)C.
What is the InChIKey of 2,6-dimethylheptan-4-one;oxolane?
The InChIKey is JCGUNDRGQSCMJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O.C4H8O/c1-7(2)5-9(10)6-8(3)4;1-2-4-5-3-1/h7-8H,5-6H2,1-4H3;1-4H2.
What are the key properties of 2,6-dimethylheptan-4-one;oxolane?
2,6-dimethylheptan-4-one;oxolane has a molecular weight of 214.35 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethylheptan-4-one;oxolane is sourced from PubChem (CID 23467085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).