ethyl 2,2-difluoro-2-(1-hydroxy-5-methyl-2-propan-2-ylidenecyclohexyl)acetate

C14H22F2O3 — CID 66038828

IUPACethyl 2,2-difluoro-2-(1-hydroxy-5-methyl-2-propan-2-ylidenecyclohexyl)acetate
SMILESCCOC(=O)C(F)(F)C1(O)CC(C)CCC1=C(C)C
InChIInChI=1S/C14H22F2O3/c1-5-19-12(17)14(15,16)13(18)8-10(4)6-7-11(13)9(2)3/h10,18H,5-8H2,1-4H3
InChIKeyCCGSSPYSIVEIHL-UHFFFAOYSA-N
MW276.32 g/mol
LogP3.07
Rot. Bonds3

About ethyl 2,2-difluoro-2-(1-hydroxy-5-methyl-2-propan-2-ylidenecyclohexyl)acetate

ethyl 2,2-difluoro-2-(1-hydroxy-5-methyl-2-propan-2-ylidenecyclohexyl)acetate (PubChem CID 66038828) has the molecular formula C14H22F2O3 and a molecular weight of 276.32 g/mol. Its IUPAC name is ethyl 2,2-difluoro-2-(1-hydroxy-5-methyl-2-propan-2-ylidenecyclohexyl)acetate.

Molecular Properties

Compound Nameethyl 2,2-difluoro-2-(1-hydroxy-5-methyl-2-propan-2-ylidenecyclohexyl)acetate
PubChem CID66038828
Molecular FormulaC14H22F2O3
Molecular Weight276.32 g/mol
Exact Mass276.15
IUPAC Nameethyl 2,2-difluoro-2-(1-hydroxy-5-methyl-2-propan-2-ylidenecyclohexyl)acetate
SMILESCCOC(=O)C(F)(F)C1(O)CC(C)CCC1=C(C)C
InChIInChI=1S/C14H22F2O3/c1-5-19-12(17)14(15,16)13(18)8-10(4)6-7-11(13)9(2)3/h10,18H,5-8H2,1-4H3
InChIKeyCCGSSPYSIVEIHL-UHFFFAOYSA-N
XLogP3.07
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.32
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,2-Difluoro-2-(1-hydroxy-3-methyl-2-cyclohexenyl)acetic acid ethyl ester
CID 101448422
ethyl (1S,2R)-1-hydroxy-2-methyl-1-(trifluoromethyl)-3,4,5,6,7,8-hexahydronaphthalene-2-carboxylate
CID 15093676
ethyl (2S,3R)-3-hydroxy-2-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indene-2-carboxylate
CID 15093680
2,2-Difluoro-2-(1-hydroxy-5-methyl-2-propan-2-ylidenecyclohexyl)acetic acid
CID 66040029
2-Fluoro-2-(1-hydroxy-5-methyl-2-propan-2-ylidenecyclohexyl)acetic acid
CID 79366980
Ethyl 2-fluoro-2-(1-hydroxy-5-methyl-2-propan-2-ylidenecyclohexyl)acetate
CID 79367099
Ethyl 2-(1-hydroxy-5-methyl-2-propan-2-ylidenecyclohexyl)acetate
CID 14006500
2-[(1S,5R)-1-hydroxy-5-methyl-2-propan-2-ylidenecyclohexyl]acetic acid
CID 15541901
2-(1-Hydroxy-5-methyl-2-propan-2-ylidenecyclohexyl)acetic acid
CID 66036922
Ethyl 2-(1-hydroxy-5-methyl-2-propan-2-ylidenecyclohexyl)-2-methylpropanoate
CID 66036929
2-(1-Hydroxy-5-methyl-2-propan-2-ylidenecyclohexyl)-2-methylpropanoic acid
CID 66037176
Methyl 2-(1-hydroxy-5-methyl-2-propan-2-ylidenecyclohexyl)propanoate
CID 66037637

Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-difluoro-2-(1-hydroxy-5-methyl-2-propan-2-ylidenecyclohexyl)acetate?
The IUPAC name of ethyl 2,2-difluoro-2-(1-hydroxy-5-methyl-2-propan-2-ylidenecyclohexyl)acetate (CID 66038828) is ethyl 2,2-difluoro-2-(1-hydroxy-5-methyl-2-propan-2-ylidenecyclohexyl)acetate.
What is the SMILES notation for ethyl 2,2-difluoro-2-(1-hydroxy-5-methyl-2-propan-2-ylidenecyclohexyl)acetate?
The canonical SMILES for ethyl 2,2-difluoro-2-(1-hydroxy-5-methyl-2-propan-2-ylidenecyclohexyl)acetate is CCOC(=O)C(F)(F)C1(O)CC(C)CCC1=C(C)C.
What is the InChIKey of ethyl 2,2-difluoro-2-(1-hydroxy-5-methyl-2-propan-2-ylidenecyclohexyl)acetate?
The InChIKey is CCGSSPYSIVEIHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22F2O3/c1-5-19-12(17)14(15,16)13(18)8-10(4)6-7-11(13)9(2)3/h10,18H,5-8H2,1-4H3.
What are the key properties of ethyl 2,2-difluoro-2-(1-hydroxy-5-methyl-2-propan-2-ylidenecyclohexyl)acetate?
ethyl 2,2-difluoro-2-(1-hydroxy-5-methyl-2-propan-2-ylidenecyclohexyl)acetate has a molecular weight of 276.32 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-difluoro-2-(1-hydroxy-5-methyl-2-propan-2-ylidenecyclohexyl)acetate is sourced from PubChem (CID 66038828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).