2,2-dimethyloxan-4-one;2,2-dimethyloxepan-4-one;7,7-dimethyloxepan-4-one

C23H40O6 — CID 161357621

IUPAC2,2-dimethyloxan-4-one;2,2-dimethyloxepan-4-one;7,7-dimethyloxepan-4-one
SMILESCC1(C)CC(=O)CCCO1.CC1(C)CC(=O)CCO1.CC1(C)CCC(=O)CCO1
InChIInChI=1S/2C8H14O2.C7H12O2/c1-8(2)5-3-7(9)4-6-10-8;1-8(2)6-7(9)4-3-5-10-8;1-7(2)5-6(8)3-4-9-7/h2*3-6H2,1-2H3;3-5H2,1-2H3
InChIKeyVOTDVSBZLBJCQX-UHFFFAOYSA-N
MW412.57 g/mol
LogP4.21
Rot. Bonds

About 2,2-dimethyloxan-4-one;2,2-dimethyloxepan-4-one;7,7-dimethyloxepan-4-one

2,2-dimethyloxan-4-one;2,2-dimethyloxepan-4-one;7,7-dimethyloxepan-4-one (PubChem CID 161357621) has the molecular formula C23H40O6 and a molecular weight of 412.57 g/mol. Its IUPAC name is 2,2-dimethyloxan-4-one;2,2-dimethyloxepan-4-one;7,7-dimethyloxepan-4-one.

Molecular Properties

Compound Name2,2-dimethyloxan-4-one;2,2-dimethyloxepan-4-one;7,7-dimethyloxepan-4-one
PubChem CID161357621
Molecular FormulaC23H40O6
Molecular Weight412.57 g/mol
Exact Mass412.28
IUPAC Name2,2-dimethyloxan-4-one;2,2-dimethyloxepan-4-one;7,7-dimethyloxepan-4-one
SMILESCC1(C)CC(=O)CCCO1.CC1(C)CC(=O)CCO1.CC1(C)CCC(=O)CCO1
InChIInChI=1S/2C8H14O2.C7H12O2/c1-8(2)5-3-7(9)4-6-10-8;1-8(2)6-7(9)4-3-5-10-8;1-7(2)5-6(8)3-4-9-7/h2*3-6H2,1-2H3;3-5H2,1-2H3
InChIKeyVOTDVSBZLBJCQX-UHFFFAOYSA-N
XLogP4.21
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.57
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2,2-dimethyloxan-4-one;2,2-dimethyloxepan-4-one;7,7-dimethyloxepan-4-one with MolForge

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Launch Full Analysis

Related Compounds

3-hydroxy-3-methylcyclopentadecan-1-one
CID 11311367
2,2-dimethyloxane;methanamine
CID 144836185
4,4-dimethylcyclononan-1-one
CID 123139927
18,18-dimethyl-1,4-dioxacyclooctadecan-5-one
CID 118518691
3-methyl-3-(1-oxaspiro[5.5]undecan-4-yl)cyclopentan-1-one
CID 116538544
3,3-dimethylcycloheptan-1-one
CID 12702041
1,4-dioxaspiro[4.5]decan-8-one
CID 567415
(3R)-3-iodo-3-methylcyclohexan-1-one
CID 165020728
3-methyl-3-sulfanylcyclohexan-1-one
CID 86138947
9,9,11-trimethyl-1-oxaspiro[5.5]undecan-4-one
CID 81313515
cycloheptanone;cyclohexanone;cyclopentanone;ethane
CID 158721030
7-oxa-1-thiaspiro[5.5]undecan-10-one
CID 10375187

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyloxan-4-one;2,2-dimethyloxepan-4-one;7,7-dimethyloxepan-4-one?
The IUPAC name of 2,2-dimethyloxan-4-one;2,2-dimethyloxepan-4-one;7,7-dimethyloxepan-4-one (CID 161357621) is 2,2-dimethyloxan-4-one;2,2-dimethyloxepan-4-one;7,7-dimethyloxepan-4-one.
What is the SMILES notation for 2,2-dimethyloxan-4-one;2,2-dimethyloxepan-4-one;7,7-dimethyloxepan-4-one?
The canonical SMILES for 2,2-dimethyloxan-4-one;2,2-dimethyloxepan-4-one;7,7-dimethyloxepan-4-one is CC1(C)CC(=O)CCCO1.CC1(C)CC(=O)CCO1.CC1(C)CCC(=O)CCO1.
What is the InChIKey of 2,2-dimethyloxan-4-one;2,2-dimethyloxepan-4-one;7,7-dimethyloxepan-4-one?
The InChIKey is VOTDVSBZLBJCQX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H14O2.C7H12O2/c1-8(2)5-3-7(9)4-6-10-8;1-8(2)6-7(9)4-3-5-10-8;1-7(2)5-6(8)3-4-9-7/h2*3-6H2,1-2H3;3-5H2,1-2H3.
What are the key properties of 2,2-dimethyloxan-4-one;2,2-dimethyloxepan-4-one;7,7-dimethyloxepan-4-one?
2,2-dimethyloxan-4-one;2,2-dimethyloxepan-4-one;7,7-dimethyloxepan-4-one has a molecular weight of 412.57 g/mol, XLogP of 4.21, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyloxan-4-one;2,2-dimethyloxepan-4-one;7,7-dimethyloxepan-4-one is sourced from PubChem (CID 161357621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).