2-[1-ethoxy-2-(ethoxymethyl)-5-fluoro-8-methyl-5-(3-methylbutyl)nonan-2-yl]-4-methyl-1-propan-2-ylcyclohexane

C30H59FO2 — CID 174162171

IUPAC2-[1-ethoxy-2-(ethoxymethyl)-5-fluoro-8-methyl-5-(3-methylbutyl)nonan-2-yl]-4-methyl-1-propan-2-ylcyclohexane
SMILESCCOCC(CCC(F)(CCC(C)C)CCC(C)C)(COCC)C1CC(C)CCC1C(C)C
InChIInChI=1S/C30H59FO2/c1-10-32-21-29(22-33-11-2,28-20-26(9)12-13-27(28)25(7)8)18-19-30(31,16-14-23(3)4)17-15-24(5)6/h23-28H,10-22H2,1-9H3
InChIKeyHOOCCARJNVECDJ-UHFFFAOYSA-N
MW470.80 g/mol
LogP9.12
Rot. Bonds17

About 2-[1-ethoxy-2-(ethoxymethyl)-5-fluoro-8-methyl-5-(3-methylbutyl)nonan-2-yl]-4-methyl-1-propan-2-ylcyclohexane

2-[1-ethoxy-2-(ethoxymethyl)-5-fluoro-8-methyl-5-(3-methylbutyl)nonan-2-yl]-4-methyl-1-propan-2-ylcyclohexane (PubChem CID 174162171) has the molecular formula C30H59FO2 and a molecular weight of 470.80 g/mol. Its IUPAC name is 2-[1-ethoxy-2-(ethoxymethyl)-5-fluoro-8-methyl-5-(3-methylbutyl)nonan-2-yl]-4-methyl-1-propan-2-ylcyclohexane.

Molecular Properties

Compound Name2-[1-ethoxy-2-(ethoxymethyl)-5-fluoro-8-methyl-5-(3-methylbutyl)nonan-2-yl]-4-methyl-1-propan-2-ylcyclohexane
PubChem CID174162171
Molecular FormulaC30H59FO2
Molecular Weight470.80 g/mol
Exact Mass470.45
IUPAC Name2-[1-ethoxy-2-(ethoxymethyl)-5-fluoro-8-methyl-5-(3-methylbutyl)nonan-2-yl]-4-methyl-1-propan-2-ylcyclohexane
SMILESCCOCC(CCC(F)(CCC(C)C)CCC(C)C)(COCC)C1CC(C)CCC1C(C)C
InChIInChI=1S/C30H59FO2/c1-10-32-21-29(22-33-11-2,28-20-26(9)12-13-27(28)25(7)8)18-19-30(31,16-14-23(3)4)17-15-24(5)6/h23-28H,10-22H2,1-9H3
InChIKeyHOOCCARJNVECDJ-UHFFFAOYSA-N
XLogP9.12
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.80
LogP ≤ 59.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[5,5-dibromo-1-methoxy-2-(methoxymethyl)hexan-2-yl]-4-methyl-1-propan-2-ylcyclohexane
CID 174162333
3-[2,3-dihydroxy-2-(5-methyl-2-propan-2-ylcyclohexyl)propoxy]-2-(5-methyl-2-propan-2-ylcyclohexyl)propane-1,2-diol
CID 139794288
2-[1,1-bis(5-methyl-2-propan-2-ylcyclohexyl)pentyl]-4-methyl-1-propan-2-ylcyclohexane
CID 19033807
ethyl 2-hydroxy-2-(5-methyl-2-propan-2-ylcyclohexyl)pentanoate
CID 83051486
(1S,2R,4R)-2-ethoxy-4-methyl-1-propan-2-ylcyclohexane
CID 11086237
2-(1-ethoxy-2-methylpropan-2-yl)-5-methylcyclohexan-1-ol
CID 79570834
2-chloro-1-ethoxy-2-(ethoxymethyl)-5-methylhexane
CID 19985407
[3-benzoyloxy-2,2-bis(5-methyl-2-propan-2-ylcyclohexyl)propyl] benzoate
CID 66620113
2-[1-bromo-2-(2-bromoethyl)-1-(5-methyl-2-propan-2-ylcyclohexyl)hexadecyl]-4-methyl-1-propan-2-ylcyclohexane
CID 67860509
[1-carboxyoxy-1,2-bis(5-methyl-2-propan-2-ylcyclohexyl)propyl] hydrogen carbonate
CID 23105910
4-methyl-1-propan-2-yl-2-propoxycyclohexane
CID 54499043
4-methyl-1-[1-(5-methyl-2-propan-2-ylcyclohexyl)-3-[3-(4-methyl-2-propan-2-ylcyclohexyl)-3-(5-methyl-2-propan-2-ylcyclohexyl)prop-2-enoxy]prop-1-enyl]-2-propan-2-ylcyclohexane
CID 139844888

Frequently Asked Questions

What is the IUPAC name of 2-[1-ethoxy-2-(ethoxymethyl)-5-fluoro-8-methyl-5-(3-methylbutyl)nonan-2-yl]-4-methyl-1-propan-2-ylcyclohexane?
The IUPAC name of 2-[1-ethoxy-2-(ethoxymethyl)-5-fluoro-8-methyl-5-(3-methylbutyl)nonan-2-yl]-4-methyl-1-propan-2-ylcyclohexane (CID 174162171) is 2-[1-ethoxy-2-(ethoxymethyl)-5-fluoro-8-methyl-5-(3-methylbutyl)nonan-2-yl]-4-methyl-1-propan-2-ylcyclohexane.
What is the SMILES notation for 2-[1-ethoxy-2-(ethoxymethyl)-5-fluoro-8-methyl-5-(3-methylbutyl)nonan-2-yl]-4-methyl-1-propan-2-ylcyclohexane?
The canonical SMILES for 2-[1-ethoxy-2-(ethoxymethyl)-5-fluoro-8-methyl-5-(3-methylbutyl)nonan-2-yl]-4-methyl-1-propan-2-ylcyclohexane is CCOCC(CCC(F)(CCC(C)C)CCC(C)C)(COCC)C1CC(C)CCC1C(C)C.
What is the InChIKey of 2-[1-ethoxy-2-(ethoxymethyl)-5-fluoro-8-methyl-5-(3-methylbutyl)nonan-2-yl]-4-methyl-1-propan-2-ylcyclohexane?
The InChIKey is HOOCCARJNVECDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H59FO2/c1-10-32-21-29(22-33-11-2,28-20-26(9)12-13-27(28)25(7)8)18-19-30(31,16-14-23(3)4)17-15-24(5)6/h23-28H,10-22H2,1-9H3.
What are the key properties of 2-[1-ethoxy-2-(ethoxymethyl)-5-fluoro-8-methyl-5-(3-methylbutyl)nonan-2-yl]-4-methyl-1-propan-2-ylcyclohexane?
2-[1-ethoxy-2-(ethoxymethyl)-5-fluoro-8-methyl-5-(3-methylbutyl)nonan-2-yl]-4-methyl-1-propan-2-ylcyclohexane has a molecular weight of 470.80 g/mol, XLogP of 9.12, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-ethoxy-2-(ethoxymethyl)-5-fluoro-8-methyl-5-(3-methylbutyl)nonan-2-yl]-4-methyl-1-propan-2-ylcyclohexane is sourced from PubChem (CID 174162171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).