2-ethyl-7-[2-(2-hydroxy-4-methylcyclohexyl)propan-2-yloxy]-2,4,6-trimethyl-7-oxoheptanoic acid

C22H40O5 — CID 20679944

IUPAC2-ethyl-7-[2-(2-hydroxy-4-methylcyclohexyl)propan-2-yloxy]-2,4,6-trimethyl-7-oxoheptanoic acid
SMILESCCC(C)(CC(C)CC(C)C(=O)OC(C)(C)C1CCC(C)CC1O)C(=O)O
InChIInChI=1S/C22H40O5/c1-8-22(7,20(25)26)13-15(3)11-16(4)19(24)27-21(5,6)17-10-9-14(2)12-18(17)23/h14-18,23H,8-13H2,1-7H3,(H,25,26)
InChIKeyCYLCATOBIQBIKX-UHFFFAOYSA-N
MW384.56 g/mol
LogP4.66
Rot. Bonds9

About 2-ethyl-7-[2-(2-hydroxy-4-methylcyclohexyl)propan-2-yloxy]-2,4,6-trimethyl-7-oxoheptanoic acid

2-ethyl-7-[2-(2-hydroxy-4-methylcyclohexyl)propan-2-yloxy]-2,4,6-trimethyl-7-oxoheptanoic acid (PubChem CID 20679944) has the molecular formula C22H40O5 and a molecular weight of 384.56 g/mol. Its IUPAC name is 2-ethyl-7-[2-(2-hydroxy-4-methylcyclohexyl)propan-2-yloxy]-2,4,6-trimethyl-7-oxoheptanoic acid.

Molecular Properties

Compound Name2-ethyl-7-[2-(2-hydroxy-4-methylcyclohexyl)propan-2-yloxy]-2,4,6-trimethyl-7-oxoheptanoic acid
PubChem CID20679944
Molecular FormulaC22H40O5
Molecular Weight384.56 g/mol
Exact Mass384.29
IUPAC Name2-ethyl-7-[2-(2-hydroxy-4-methylcyclohexyl)propan-2-yloxy]-2,4,6-trimethyl-7-oxoheptanoic acid
SMILESCCC(C)(CC(C)CC(C)C(=O)OC(C)(C)C1CCC(C)CC1O)C(=O)O
InChIInChI=1S/C22H40O5/c1-8-22(7,20(25)26)13-15(3)11-16(4)19(24)27-21(5,6)17-10-9-14(2)12-18(17)23/h14-18,23H,8-13H2,1-7H3,(H,25,26)
InChIKeyCYLCATOBIQBIKX-UHFFFAOYSA-N
XLogP4.66
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.56
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-ethyl-7-[2-(2-hydroxy-4-methylcyclohexyl)propan-2-yloxy]-2,4,6-trimethyl-7-oxoheptanoic acid with MolForge

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Related Compounds

Menthyl octanoate
CID 67253664
Octadecanoic acid, 5-methyl-2-(1-methylethyl)cyclohexyl ester
CID 16205867
methyl 2-[(1R,2R,4aR,6R,8aS)-2-acetyloxy-6-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]acetate
CID 14355063
Polisin C
CID 139588446
(1S,4aR,5S,6S,8aS)-5-[(3S)-5-acetyloxy-3-methylpentyl]-6-hydroxy-1,4a,6-trimethyl-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
CID 163022726
(1alpha,2beta,5alpha)-5-Methyl-2-(1-methylethyl)cyclohexyl decanoate
CID 12738088
(1alpha,2beta,5alpha)-5-Methyl-2-(1-methylethyl)cyclohexyl palmitate
CID 44144782
(1alpha,2beta,5alpha)-2-Isopropyl-5-methylcyclohexyl octanoate
CID 44147085
Menthyl heptanoate
CID 10199260
2-Isopropyl-5-methylcyclohexyl decanoate
CID 12738086
(-)-Menthyl laurate
CID 20634120
(5-Methyl-2-propan-2-ylcyclohexyl) tetradecanoate
CID 90685308

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-7-[2-(2-hydroxy-4-methylcyclohexyl)propan-2-yloxy]-2,4,6-trimethyl-7-oxoheptanoic acid?
The IUPAC name of 2-ethyl-7-[2-(2-hydroxy-4-methylcyclohexyl)propan-2-yloxy]-2,4,6-trimethyl-7-oxoheptanoic acid (CID 20679944) is 2-ethyl-7-[2-(2-hydroxy-4-methylcyclohexyl)propan-2-yloxy]-2,4,6-trimethyl-7-oxoheptanoic acid.
What is the SMILES notation for 2-ethyl-7-[2-(2-hydroxy-4-methylcyclohexyl)propan-2-yloxy]-2,4,6-trimethyl-7-oxoheptanoic acid?
The canonical SMILES for 2-ethyl-7-[2-(2-hydroxy-4-methylcyclohexyl)propan-2-yloxy]-2,4,6-trimethyl-7-oxoheptanoic acid is CCC(C)(CC(C)CC(C)C(=O)OC(C)(C)C1CCC(C)CC1O)C(=O)O.
What is the InChIKey of 2-ethyl-7-[2-(2-hydroxy-4-methylcyclohexyl)propan-2-yloxy]-2,4,6-trimethyl-7-oxoheptanoic acid?
The InChIKey is CYLCATOBIQBIKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40O5/c1-8-22(7,20(25)26)13-15(3)11-16(4)19(24)27-21(5,6)17-10-9-14(2)12-18(17)23/h14-18,23H,8-13H2,1-7H3,(H,25,26).
What are the key properties of 2-ethyl-7-[2-(2-hydroxy-4-methylcyclohexyl)propan-2-yloxy]-2,4,6-trimethyl-7-oxoheptanoic acid?
2-ethyl-7-[2-(2-hydroxy-4-methylcyclohexyl)propan-2-yloxy]-2,4,6-trimethyl-7-oxoheptanoic acid has a molecular weight of 384.56 g/mol, XLogP of 4.66, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-7-[2-(2-hydroxy-4-methylcyclohexyl)propan-2-yloxy]-2,4,6-trimethyl-7-oxoheptanoic acid is sourced from PubChem (CID 20679944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).