2-ethyl-11-[2-(2-hydroxy-4-methylcyclohexyl)propan-2-yloxy]-2,4,10,10-tetramethyl-11-oxoundecanoic acid

C27H50O5 — CID 20679926

IUPAC2-ethyl-11-[2-(2-hydroxy-4-methylcyclohexyl)propan-2-yloxy]-2,4,10,10-tetramethyl-11-oxoundecanoic acid
SMILESCCC(C)(CC(C)CCCCCC(C)(C)C(=O)OC(C)(C)C1CCC(C)CC1O)C(=O)O
InChIInChI=1S/C27H50O5/c1-9-27(8,23(29)30)18-20(3)13-11-10-12-16-25(4,5)24(31)32-26(6,7)21-15-14-19(2)17-22(21)28/h19-22,28H,9-18H2,1-8H3,(H,29,30)
InChIKeyAZAFFXPDGUVUMU-UHFFFAOYSA-N
MW454.69 g/mol
LogP6.61
Rot. Bonds13

About 2-ethyl-11-[2-(2-hydroxy-4-methylcyclohexyl)propan-2-yloxy]-2,4,10,10-tetramethyl-11-oxoundecanoic acid

2-ethyl-11-[2-(2-hydroxy-4-methylcyclohexyl)propan-2-yloxy]-2,4,10,10-tetramethyl-11-oxoundecanoic acid (PubChem CID 20679926) has the molecular formula C27H50O5 and a molecular weight of 454.69 g/mol. Its IUPAC name is 2-ethyl-11-[2-(2-hydroxy-4-methylcyclohexyl)propan-2-yloxy]-2,4,10,10-tetramethyl-11-oxoundecanoic acid.

Molecular Properties

Compound Name2-ethyl-11-[2-(2-hydroxy-4-methylcyclohexyl)propan-2-yloxy]-2,4,10,10-tetramethyl-11-oxoundecanoic acid
PubChem CID20679926
Molecular FormulaC27H50O5
Molecular Weight454.69 g/mol
Exact Mass454.37
IUPAC Name2-ethyl-11-[2-(2-hydroxy-4-methylcyclohexyl)propan-2-yloxy]-2,4,10,10-tetramethyl-11-oxoundecanoic acid
SMILESCCC(C)(CC(C)CCCCCC(C)(C)C(=O)OC(C)(C)C1CCC(C)CC1O)C(=O)O
InChIInChI=1S/C27H50O5/c1-9-27(8,23(29)30)18-20(3)13-11-10-12-16-25(4,5)24(31)32-26(6,7)21-15-14-19(2)17-22(21)28/h19-22,28H,9-18H2,1-8H3,(H,29,30)
InChIKeyAZAFFXPDGUVUMU-UHFFFAOYSA-N
XLogP6.61
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.69
LogP ≤ 56.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-ethyl-11-[2-(2-hydroxy-4-methylcyclohexyl)propan-2-yloxy]-2,4,10,10-tetramethyl-11-oxoundecanoic acid with MolForge

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Related Compounds

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CID 67253664
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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-11-[2-(2-hydroxy-4-methylcyclohexyl)propan-2-yloxy]-2,4,10,10-tetramethyl-11-oxoundecanoic acid?
The IUPAC name of 2-ethyl-11-[2-(2-hydroxy-4-methylcyclohexyl)propan-2-yloxy]-2,4,10,10-tetramethyl-11-oxoundecanoic acid (CID 20679926) is 2-ethyl-11-[2-(2-hydroxy-4-methylcyclohexyl)propan-2-yloxy]-2,4,10,10-tetramethyl-11-oxoundecanoic acid.
What is the SMILES notation for 2-ethyl-11-[2-(2-hydroxy-4-methylcyclohexyl)propan-2-yloxy]-2,4,10,10-tetramethyl-11-oxoundecanoic acid?
The canonical SMILES for 2-ethyl-11-[2-(2-hydroxy-4-methylcyclohexyl)propan-2-yloxy]-2,4,10,10-tetramethyl-11-oxoundecanoic acid is CCC(C)(CC(C)CCCCCC(C)(C)C(=O)OC(C)(C)C1CCC(C)CC1O)C(=O)O.
What is the InChIKey of 2-ethyl-11-[2-(2-hydroxy-4-methylcyclohexyl)propan-2-yloxy]-2,4,10,10-tetramethyl-11-oxoundecanoic acid?
The InChIKey is AZAFFXPDGUVUMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H50O5/c1-9-27(8,23(29)30)18-20(3)13-11-10-12-16-25(4,5)24(31)32-26(6,7)21-15-14-19(2)17-22(21)28/h19-22,28H,9-18H2,1-8H3,(H,29,30).
What are the key properties of 2-ethyl-11-[2-(2-hydroxy-4-methylcyclohexyl)propan-2-yloxy]-2,4,10,10-tetramethyl-11-oxoundecanoic acid?
2-ethyl-11-[2-(2-hydroxy-4-methylcyclohexyl)propan-2-yloxy]-2,4,10,10-tetramethyl-11-oxoundecanoic acid has a molecular weight of 454.69 g/mol, XLogP of 6.61, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-11-[2-(2-hydroxy-4-methylcyclohexyl)propan-2-yloxy]-2,4,10,10-tetramethyl-11-oxoundecanoic acid is sourced from PubChem (CID 20679926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).