methyl 2-[4-(hydroxymethyl)-4-(4-methylphenyl)cyclohexylidene]acetate;methyl 2-[4-(4-methylphenyl)-2-oxabicyclo[2.2.2]octan-1-yl]acetate

C34H44O6 — CID 157376127

IUPACmethyl 2-[4-(hydroxymethyl)-4-(4-methylphenyl)cyclohexylidene]acetate;methyl 2-[4-(4-methylphenyl)-2-oxabicyclo[2.2.2]octan-1-yl]acetate
SMILESCOC(=O)C=C1CCC(CO)(c2ccc(C)cc2)CC1.COC(=O)CC12CCC(c3ccc(C)cc3)(CC1)CO2
InChIInChI=1S/2C17H22O3/c1-13-3-5-14(6-4-13)16-7-9-17(10-8-16,20-12-16)11-15(18)19-2;1-13-3-5-15(6-4-13)17(12-18)9-7-14(8-10-17)11-16(19)20-2/h3-6H,7-12H2,1-2H3;3-6,11,18H,7-10,12H2,1-2H3/b;14-11-
InChIKeyBKIQLFJJJJPVLM-UJADRASOSA-N
MW548.72 g/mol
LogP6.04
Rot. Bonds6

About methyl 2-[4-(hydroxymethyl)-4-(4-methylphenyl)cyclohexylidene]acetate;methyl 2-[4-(4-methylphenyl)-2-oxabicyclo[2.2.2]octan-1-yl]acetate

methyl 2-[4-(hydroxymethyl)-4-(4-methylphenyl)cyclohexylidene]acetate;methyl 2-[4-(4-methylphenyl)-2-oxabicyclo[2.2.2]octan-1-yl]acetate (PubChem CID 157376127) has the molecular formula C34H44O6 and a molecular weight of 548.72 g/mol. Its IUPAC name is methyl 2-[4-(hydroxymethyl)-4-(4-methylphenyl)cyclohexylidene]acetate;methyl 2-[4-(4-methylphenyl)-2-oxabicyclo[2.2.2]octan-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-(hydroxymethyl)-4-(4-methylphenyl)cyclohexylidene]acetate;methyl 2-[4-(4-methylphenyl)-2-oxabicyclo[2.2.2]octan-1-yl]acetate
PubChem CID157376127
Molecular FormulaC34H44O6
Molecular Weight548.72 g/mol
Exact Mass548.31
IUPAC Namemethyl 2-[4-(hydroxymethyl)-4-(4-methylphenyl)cyclohexylidene]acetate;methyl 2-[4-(4-methylphenyl)-2-oxabicyclo[2.2.2]octan-1-yl]acetate
SMILESCOC(=O)C=C1CCC(CO)(c2ccc(C)cc2)CC1.COC(=O)CC12CCC(c3ccc(C)cc3)(CC1)CO2
InChIInChI=1S/2C17H22O3/c1-13-3-5-14(6-4-13)16-7-9-17(10-8-16,20-12-16)11-15(18)19-2;1-13-3-5-15(6-4-13)17(12-18)9-7-14(8-10-17)11-16(19)20-2/h3-6H,7-12H2,1-2H3;3-6,11,18H,7-10,12H2,1-2H3/b;14-11-
InChIKeyBKIQLFJJJJPVLM-UJADRASOSA-N
XLogP6.04
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.72
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 2-[4-(hydroxymethyl)-4-(4-methylphenyl)cyclohexylidene]acetate;methyl 2-[4-(4-methylphenyl)-2-oxabicyclo[2.2.2]octan-1-yl]acetate?
The IUPAC name of methyl 2-[4-(hydroxymethyl)-4-(4-methylphenyl)cyclohexylidene]acetate;methyl 2-[4-(4-methylphenyl)-2-oxabicyclo[2.2.2]octan-1-yl]acetate (CID 157376127) is methyl 2-[4-(hydroxymethyl)-4-(4-methylphenyl)cyclohexylidene]acetate;methyl 2-[4-(4-methylphenyl)-2-oxabicyclo[2.2.2]octan-1-yl]acetate.
What is the SMILES notation for methyl 2-[4-(hydroxymethyl)-4-(4-methylphenyl)cyclohexylidene]acetate;methyl 2-[4-(4-methylphenyl)-2-oxabicyclo[2.2.2]octan-1-yl]acetate?
The canonical SMILES for methyl 2-[4-(hydroxymethyl)-4-(4-methylphenyl)cyclohexylidene]acetate;methyl 2-[4-(4-methylphenyl)-2-oxabicyclo[2.2.2]octan-1-yl]acetate is COC(=O)C=C1CCC(CO)(c2ccc(C)cc2)CC1.COC(=O)CC12CCC(c3ccc(C)cc3)(CC1)CO2.
What is the InChIKey of methyl 2-[4-(hydroxymethyl)-4-(4-methylphenyl)cyclohexylidene]acetate;methyl 2-[4-(4-methylphenyl)-2-oxabicyclo[2.2.2]octan-1-yl]acetate?
The InChIKey is BKIQLFJJJJPVLM-UJADRASOSA-N. The full InChI is InChI=1S/2C17H22O3/c1-13-3-5-14(6-4-13)16-7-9-17(10-8-16,20-12-16)11-15(18)19-2;1-13-3-5-15(6-4-13)17(12-18)9-7-14(8-10-17)11-16(19)20-2/h3-6H,7-12H2,1-2H3;3-6,11,18H,7-10,12H2,1-2H3/b;14-11-.
What are the key properties of methyl 2-[4-(hydroxymethyl)-4-(4-methylphenyl)cyclohexylidene]acetate;methyl 2-[4-(4-methylphenyl)-2-oxabicyclo[2.2.2]octan-1-yl]acetate?
methyl 2-[4-(hydroxymethyl)-4-(4-methylphenyl)cyclohexylidene]acetate;methyl 2-[4-(4-methylphenyl)-2-oxabicyclo[2.2.2]octan-1-yl]acetate has a molecular weight of 548.72 g/mol, XLogP of 6.04, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(hydroxymethyl)-4-(4-methylphenyl)cyclohexylidene]acetate;methyl 2-[4-(4-methylphenyl)-2-oxabicyclo[2.2.2]octan-1-yl]acetate is sourced from PubChem (CID 157376127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).