4-[2-hydroxy-4-(2-methylprop-2-enoyloxymethyl)cyclohexyl]oxycarbonyl-2-(3-methoxy-2,2-dimethyl-3-oxopropyl)-2,4-dimethylhexanoic acid

C26H42O9 — CID 21339995

IUPAC4-[2-hydroxy-4-(2-methylprop-2-enoyloxymethyl)cyclohexyl]oxycarbonyl-2-(3-methoxy-2,2-dimethyl-3-oxopropyl)-2,4-dimethylhexanoic acid
SMILESC=C(C)C(=O)OCC1CCC(OC(=O)C(C)(CC)CC(C)(CC(C)(C)C(=O)OC)C(=O)O)C(O)C1
InChIInChI=1S/C26H42O9/c1-9-25(6,15-26(7,21(29)30)14-24(4,5)22(31)33-8)23(32)35-19-11-10-17(12-18(19)27)13-34-20(28)16(2)3/h17-19,27H,2,9-15H2,1,3-8H3,(H,29,30)
InChIKeyPBSCENDUOUMZBG-UHFFFAOYSA-N
MW498.61 g/mol
LogP3.67
Rot. Bonds12

About 4-[2-hydroxy-4-(2-methylprop-2-enoyloxymethyl)cyclohexyl]oxycarbonyl-2-(3-methoxy-2,2-dimethyl-3-oxopropyl)-2,4-dimethylhexanoic acid

4-[2-hydroxy-4-(2-methylprop-2-enoyloxymethyl)cyclohexyl]oxycarbonyl-2-(3-methoxy-2,2-dimethyl-3-oxopropyl)-2,4-dimethylhexanoic acid (PubChem CID 21339995) has the molecular formula C26H42O9 and a molecular weight of 498.61 g/mol. Its IUPAC name is 4-[2-hydroxy-4-(2-methylprop-2-enoyloxymethyl)cyclohexyl]oxycarbonyl-2-(3-methoxy-2,2-dimethyl-3-oxopropyl)-2,4-dimethylhexanoic acid.

Molecular Properties

Compound Name4-[2-hydroxy-4-(2-methylprop-2-enoyloxymethyl)cyclohexyl]oxycarbonyl-2-(3-methoxy-2,2-dimethyl-3-oxopropyl)-2,4-dimethylhexanoic acid
PubChem CID21339995
Molecular FormulaC26H42O9
Molecular Weight498.61 g/mol
Exact Mass498.28
IUPAC Name4-[2-hydroxy-4-(2-methylprop-2-enoyloxymethyl)cyclohexyl]oxycarbonyl-2-(3-methoxy-2,2-dimethyl-3-oxopropyl)-2,4-dimethylhexanoic acid
SMILESC=C(C)C(=O)OCC1CCC(OC(=O)C(C)(CC)CC(C)(CC(C)(C)C(=O)OC)C(=O)O)C(O)C1
InChIInChI=1S/C26H42O9/c1-9-25(6,15-26(7,21(29)30)14-24(4,5)22(31)33-8)23(32)35-19-11-10-17(12-18(19)27)13-34-20(28)16(2)3/h17-19,27H,2,9-15H2,1,3-8H3,(H,29,30)
InChIKeyPBSCENDUOUMZBG-UHFFFAOYSA-N
XLogP3.67
TPSA136.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.61
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-hydroxy-4-(2-methylprop-2-enoyloxymethyl)cyclohexyl]oxycarbonyl-2-(3-methoxy-2,2-dimethyl-3-oxopropyl)-2,4-dimethylhexanoic acid?
The IUPAC name of 4-[2-hydroxy-4-(2-methylprop-2-enoyloxymethyl)cyclohexyl]oxycarbonyl-2-(3-methoxy-2,2-dimethyl-3-oxopropyl)-2,4-dimethylhexanoic acid (CID 21339995) is 4-[2-hydroxy-4-(2-methylprop-2-enoyloxymethyl)cyclohexyl]oxycarbonyl-2-(3-methoxy-2,2-dimethyl-3-oxopropyl)-2,4-dimethylhexanoic acid.
What is the SMILES notation for 4-[2-hydroxy-4-(2-methylprop-2-enoyloxymethyl)cyclohexyl]oxycarbonyl-2-(3-methoxy-2,2-dimethyl-3-oxopropyl)-2,4-dimethylhexanoic acid?
The canonical SMILES for 4-[2-hydroxy-4-(2-methylprop-2-enoyloxymethyl)cyclohexyl]oxycarbonyl-2-(3-methoxy-2,2-dimethyl-3-oxopropyl)-2,4-dimethylhexanoic acid is C=C(C)C(=O)OCC1CCC(OC(=O)C(C)(CC)CC(C)(CC(C)(C)C(=O)OC)C(=O)O)C(O)C1.
What is the InChIKey of 4-[2-hydroxy-4-(2-methylprop-2-enoyloxymethyl)cyclohexyl]oxycarbonyl-2-(3-methoxy-2,2-dimethyl-3-oxopropyl)-2,4-dimethylhexanoic acid?
The InChIKey is PBSCENDUOUMZBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42O9/c1-9-25(6,15-26(7,21(29)30)14-24(4,5)22(31)33-8)23(32)35-19-11-10-17(12-18(19)27)13-34-20(28)16(2)3/h17-19,27H,2,9-15H2,1,3-8H3,(H,29,30).
What are the key properties of 4-[2-hydroxy-4-(2-methylprop-2-enoyloxymethyl)cyclohexyl]oxycarbonyl-2-(3-methoxy-2,2-dimethyl-3-oxopropyl)-2,4-dimethylhexanoic acid?
4-[2-hydroxy-4-(2-methylprop-2-enoyloxymethyl)cyclohexyl]oxycarbonyl-2-(3-methoxy-2,2-dimethyl-3-oxopropyl)-2,4-dimethylhexanoic acid has a molecular weight of 498.61 g/mol, XLogP of 3.67, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-hydroxy-4-(2-methylprop-2-enoyloxymethyl)cyclohexyl]oxycarbonyl-2-(3-methoxy-2,2-dimethyl-3-oxopropyl)-2,4-dimethylhexanoic acid is sourced from PubChem (CID 21339995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).