2-(5-ethoxy-4,4-difluoro-5-oxopentan-2-yl)-5,5-dimethylcyclohexene-1-carboxylic acid

C16H24F2O4 — CID 175877597

IUPAC2-(5-ethoxy-4,4-difluoro-5-oxopentan-2-yl)-5,5-dimethylcyclohexene-1-carboxylic acid
SMILESCCOC(=O)C(F)(F)CC(C)C1=C(C(=O)O)CC(C)(C)CC1
InChIInChI=1S/C16H24F2O4/c1-5-22-14(21)16(17,18)8-10(2)11-6-7-15(3,4)9-12(11)13(19)20/h10H,5-9H2,1-4H3,(H,19,20)
InChIKeyRDGLGUKECPYEEO-UHFFFAOYSA-N
MW318.36 g/mol
LogP3.80
Rot. Bonds6

About 2-(5-ethoxy-4,4-difluoro-5-oxopentan-2-yl)-5,5-dimethylcyclohexene-1-carboxylic acid

2-(5-ethoxy-4,4-difluoro-5-oxopentan-2-yl)-5,5-dimethylcyclohexene-1-carboxylic acid (PubChem CID 175877597) has the molecular formula C16H24F2O4 and a molecular weight of 318.36 g/mol. Its IUPAC name is 2-(5-ethoxy-4,4-difluoro-5-oxopentan-2-yl)-5,5-dimethylcyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name2-(5-ethoxy-4,4-difluoro-5-oxopentan-2-yl)-5,5-dimethylcyclohexene-1-carboxylic acid
PubChem CID175877597
Molecular FormulaC16H24F2O4
Molecular Weight318.36 g/mol
Exact Mass318.16
IUPAC Name2-(5-ethoxy-4,4-difluoro-5-oxopentan-2-yl)-5,5-dimethylcyclohexene-1-carboxylic acid
SMILESCCOC(=O)C(F)(F)CC(C)C1=C(C(=O)O)CC(C)(C)CC1
InChIInChI=1S/C16H24F2O4/c1-5-22-14(21)16(17,18)8-10(2)11-6-7-15(3,4)9-12(11)13(19)20/h10H,5-9H2,1-4H3,(H,19,20)
InChIKeyRDGLGUKECPYEEO-UHFFFAOYSA-N
XLogP3.80
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.36
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(Z)-2-(2-ethylhexyl)-3-(1,1,1,3,3,3-hexafluoropropan-2-yl)but-2-enedioic acid
CID 21954745
(Z)-2-(2-ethylhexyl)-3-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)but-2-enedioic acid
CID 21954747
(Z)-2-(2-ethylhexyl)-3-(2,2,3,3,4,4,4-heptafluorobutyl)but-2-enedioic acid
CID 21954753
(Z)-2,3-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-2-yl)but-2-enedioic acid
CID 22909812
2,3-Bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-2-yl)but-2-enedioic acid
CID 57272817
2-(2-Ethylhexyl)-3-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)but-2-enedioic acid
CID 73856052
2-(2-Ethylhexyl)-3-(2,2,3,3,4,4,4-heptafluorobutyl)but-2-enedioic acid
CID 73856054
7,7,7-Trifluoro-2-[1,1,1,7,7,7-hexafluoro-4-(3,3,3-trifluoropropyl)heptan-4-yl]-3-(6,6,6-trifluorohexan-3-yl)-4,4-bis(3,3,3-trifluoropropyl)hept-2-enoic acid
CID 87342427
(E)-2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecan-2-yl)-3-propan-2-ylbut-2-enedioic acid
CID 87536804
2-(2-Ethylhexyl)-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)but-2-enedioic acid
CID 91006606
2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecan-2-yl)-3-propan-2-ylbut-2-enedioic acid
CID 91162272
2-(2-Ethylhexyl)-3-(1,1,1,3,3,3-hexafluoropropan-2-yl)but-2-enedioic acid
CID 91242756

Frequently Asked Questions

What is the IUPAC name of 2-(5-ethoxy-4,4-difluoro-5-oxopentan-2-yl)-5,5-dimethylcyclohexene-1-carboxylic acid?
The IUPAC name of 2-(5-ethoxy-4,4-difluoro-5-oxopentan-2-yl)-5,5-dimethylcyclohexene-1-carboxylic acid (CID 175877597) is 2-(5-ethoxy-4,4-difluoro-5-oxopentan-2-yl)-5,5-dimethylcyclohexene-1-carboxylic acid.
What is the SMILES notation for 2-(5-ethoxy-4,4-difluoro-5-oxopentan-2-yl)-5,5-dimethylcyclohexene-1-carboxylic acid?
The canonical SMILES for 2-(5-ethoxy-4,4-difluoro-5-oxopentan-2-yl)-5,5-dimethylcyclohexene-1-carboxylic acid is CCOC(=O)C(F)(F)CC(C)C1=C(C(=O)O)CC(C)(C)CC1.
What is the InChIKey of 2-(5-ethoxy-4,4-difluoro-5-oxopentan-2-yl)-5,5-dimethylcyclohexene-1-carboxylic acid?
The InChIKey is RDGLGUKECPYEEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24F2O4/c1-5-22-14(21)16(17,18)8-10(2)11-6-7-15(3,4)9-12(11)13(19)20/h10H,5-9H2,1-4H3,(H,19,20).
What are the key properties of 2-(5-ethoxy-4,4-difluoro-5-oxopentan-2-yl)-5,5-dimethylcyclohexene-1-carboxylic acid?
2-(5-ethoxy-4,4-difluoro-5-oxopentan-2-yl)-5,5-dimethylcyclohexene-1-carboxylic acid has a molecular weight of 318.36 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-ethoxy-4,4-difluoro-5-oxopentan-2-yl)-5,5-dimethylcyclohexene-1-carboxylic acid is sourced from PubChem (CID 175877597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).