methyl 3-cyclohexyl-4-hydroxy-5-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]benzoate

C21H28O5 — CID 69393554

IUPACmethyl 3-cyclohexyl-4-hydroxy-5-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]benzoate
SMILESCOC(=O)c1cc(C=CC(=O)OC(C)(C)C)c(O)c(C2CCCCC2)c1
InChIInChI=1S/C21H28O5/c1-21(2,3)26-18(22)11-10-15-12-16(20(24)25-4)13-17(19(15)23)14-8-6-5-7-9-14/h10-14,23H,5-9H2,1-4H3
InChIKeyMXVLRTYBHCQFBW-UHFFFAOYSA-N
MW360.45 g/mol
LogP4.58
Rot. Bonds4

About methyl 3-cyclohexyl-4-hydroxy-5-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]benzoate

methyl 3-cyclohexyl-4-hydroxy-5-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]benzoate (PubChem CID 69393554) has the molecular formula C21H28O5 and a molecular weight of 360.45 g/mol. Its IUPAC name is methyl 3-cyclohexyl-4-hydroxy-5-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]benzoate.

Molecular Properties

Compound Namemethyl 3-cyclohexyl-4-hydroxy-5-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]benzoate
PubChem CID69393554
Molecular FormulaC21H28O5
Molecular Weight360.45 g/mol
Exact Mass360.19
IUPAC Namemethyl 3-cyclohexyl-4-hydroxy-5-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]benzoate
SMILESCOC(=O)c1cc(C=CC(=O)OC(C)(C)C)c(O)c(C2CCCCC2)c1
InChIInChI=1S/C21H28O5/c1-21(2,3)26-18(22)11-10-15-12-16(20(24)25-4)13-17(19(15)23)14-8-6-5-7-9-14/h10-14,23H,5-9H2,1-4H3
InChIKeyMXVLRTYBHCQFBW-UHFFFAOYSA-N
XLogP4.58
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-cyclohexyl-4-hydroxy-5-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]benzoate?
The IUPAC name of methyl 3-cyclohexyl-4-hydroxy-5-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]benzoate (CID 69393554) is methyl 3-cyclohexyl-4-hydroxy-5-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]benzoate.
What is the SMILES notation for methyl 3-cyclohexyl-4-hydroxy-5-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]benzoate?
The canonical SMILES for methyl 3-cyclohexyl-4-hydroxy-5-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]benzoate is COC(=O)c1cc(C=CC(=O)OC(C)(C)C)c(O)c(C2CCCCC2)c1.
What is the InChIKey of methyl 3-cyclohexyl-4-hydroxy-5-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]benzoate?
The InChIKey is MXVLRTYBHCQFBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O5/c1-21(2,3)26-18(22)11-10-15-12-16(20(24)25-4)13-17(19(15)23)14-8-6-5-7-9-14/h10-14,23H,5-9H2,1-4H3.
What are the key properties of methyl 3-cyclohexyl-4-hydroxy-5-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]benzoate?
methyl 3-cyclohexyl-4-hydroxy-5-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]benzoate has a molecular weight of 360.45 g/mol, XLogP of 4.58, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-cyclohexyl-4-hydroxy-5-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]benzoate is sourced from PubChem (CID 69393554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).