6-(2,2-dimethylpropoxy)-6-oxohexanoic acid;ethene

C13H24O4 — CID 175955666

IUPAC6-(2,2-dimethylpropoxy)-6-oxohexanoic acid;ethene
SMILESC=C.CC(C)(C)COC(=O)CCCCC(=O)O
InChIInChI=1S/C11H20O4.C2H4/c1-11(2,3)8-15-10(14)7-5-4-6-9(12)13;1-2/h4-8H2,1-3H3,(H,12,13);1-2H2
InChIKeyBYHGRBPKJBMWOZ-UHFFFAOYSA-N
MW244.33 g/mol
LogP3.02
Rot. Bonds6

About 6-(2,2-dimethylpropoxy)-6-oxohexanoic acid;ethene

6-(2,2-dimethylpropoxy)-6-oxohexanoic acid;ethene (PubChem CID 175955666) has the molecular formula C13H24O4 and a molecular weight of 244.33 g/mol. Its IUPAC name is 6-(2,2-dimethylpropoxy)-6-oxohexanoic acid;ethene.

Molecular Properties

Compound Name6-(2,2-dimethylpropoxy)-6-oxohexanoic acid;ethene
PubChem CID175955666
Molecular FormulaC13H24O4
Molecular Weight244.33 g/mol
Exact Mass244.17
IUPAC Name6-(2,2-dimethylpropoxy)-6-oxohexanoic acid;ethene
SMILESC=C.CC(C)(C)COC(=O)CCCCC(=O)O
InChIInChI=1S/C11H20O4.C2H4/c1-11(2,3)8-15-10(14)7-5-4-6-9(12)13;1-2/h4-8H2,1-3H3,(H,12,13);1-2H2
InChIKeyBYHGRBPKJBMWOZ-UHFFFAOYSA-N
XLogP3.02
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

18-(2,2-dimethylpropoxy)-18-oxooctadec-9-enoic acid
CID 141349947
2,2-dimethylpropyl tetradecanoate
CID 14402139
8-[2-methyl-2-(2-methylprop-2-enoyloxy)propoxy]-8-oxooctanoic acid
CID 155658735
2,2-dimethylpropyl 6-(tert-butylamino)hexanoate
CID 90364505
2,2-dimethylpropyl 5-(2-methoxyethoxy)pentanoate
CID 147908523
10-O-(2,2-dimethylpropyl) 1-O-heptyl decanedioate
CID 91728782
bis(2-amino-2-methylpropyl) hexanedioate
CID 102190255
(2,2-dimethyl-3-octanoyloxypropyl) dodecanoate
CID 177419977
(2,2-dimethyl-3-nonanoyloxypropyl) decanoate
CID 123293931
(2,2-dimethyl-3-octanoyloxypropyl) decanoate
CID 22565008
(3-heptanoyloxy-2,2-dimethylpropyl) dodecanoate
CID 177474266
(2,2-dimethyl-3-tetradecanoyloxypropyl) tetradecanoate
CID 23049745

Frequently Asked Questions

What is the IUPAC name of 6-(2,2-dimethylpropoxy)-6-oxohexanoic acid;ethene?
The IUPAC name of 6-(2,2-dimethylpropoxy)-6-oxohexanoic acid;ethene (CID 175955666) is 6-(2,2-dimethylpropoxy)-6-oxohexanoic acid;ethene.
What is the SMILES notation for 6-(2,2-dimethylpropoxy)-6-oxohexanoic acid;ethene?
The canonical SMILES for 6-(2,2-dimethylpropoxy)-6-oxohexanoic acid;ethene is C=C.CC(C)(C)COC(=O)CCCCC(=O)O.
What is the InChIKey of 6-(2,2-dimethylpropoxy)-6-oxohexanoic acid;ethene?
The InChIKey is BYHGRBPKJBMWOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O4.C2H4/c1-11(2,3)8-15-10(14)7-5-4-6-9(12)13;1-2/h4-8H2,1-3H3,(H,12,13);1-2H2.
What are the key properties of 6-(2,2-dimethylpropoxy)-6-oxohexanoic acid;ethene?
6-(2,2-dimethylpropoxy)-6-oxohexanoic acid;ethene has a molecular weight of 244.33 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,2-dimethylpropoxy)-6-oxohexanoic acid;ethene is sourced from PubChem (CID 175955666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).