methyl 8-[2-[(4-cyclohexylphenyl)methoxy]phenyl]-6-oxooctanoate

C28H36O4 — CID 59210668

IUPACmethyl 8-[2-[(4-cyclohexylphenyl)methoxy]phenyl]-6-oxooctanoate
SMILESCOC(=O)CCCCC(=O)CCc1ccccc1OCc1ccc(C2CCCCC2)cc1
InChIInChI=1S/C28H36O4/c1-31-28(30)14-8-6-12-26(29)20-19-25-11-5-7-13-27(25)32-21-22-15-17-24(18-16-22)23-9-3-2-4-10-23/h5,7,11,13,15-18,23H,2-4,6,8-10,12,14,19-21H2,1H3
InChIKeyNMJDVTFCVYUSEO-UHFFFAOYSA-N
MW436.59 g/mol
LogP6.55
Rot. Bonds12

About methyl 8-[2-[(4-cyclohexylphenyl)methoxy]phenyl]-6-oxooctanoate

methyl 8-[2-[(4-cyclohexylphenyl)methoxy]phenyl]-6-oxooctanoate (PubChem CID 59210668) has the molecular formula C28H36O4 and a molecular weight of 436.59 g/mol. Its IUPAC name is methyl 8-[2-[(4-cyclohexylphenyl)methoxy]phenyl]-6-oxooctanoate.

Molecular Properties

Compound Namemethyl 8-[2-[(4-cyclohexylphenyl)methoxy]phenyl]-6-oxooctanoate
PubChem CID59210668
Molecular FormulaC28H36O4
Molecular Weight436.59 g/mol
Exact Mass436.26
IUPAC Namemethyl 8-[2-[(4-cyclohexylphenyl)methoxy]phenyl]-6-oxooctanoate
SMILESCOC(=O)CCCCC(=O)CCc1ccccc1OCc1ccc(C2CCCCC2)cc1
InChIInChI=1S/C28H36O4/c1-31-28(30)14-8-6-12-26(29)20-19-25-11-5-7-13-27(25)32-21-22-15-17-24(18-16-22)23-9-3-2-4-10-23/h5,7,11,13,15-18,23H,2-4,6,8-10,12,14,19-21H2,1H3
InChIKeyNMJDVTFCVYUSEO-UHFFFAOYSA-N
XLogP6.55
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.59
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(4-cycloheptylphenyl)acetate
CID 54417181
methyl 5-(4-cyclobutylphenyl)-4-oxopentanoate
CID 116506694
(E)-1-[2-[(4-cyclohexylphenyl)methoxy]phenyl]oct-1-en-3-one
CID 141036182
(4-cyclohexylphenyl) 4-[(2-methoxyphenoxy)methyl]benzoate
CID 126185466
methyl 4-[2-(4-cyclohexyl-3-methylbutyl)phenoxy]butanoate
CID 158877214
3-oxo-6-(2-phenylmethoxyphenyl)hexanoic acid
CID 70435741
methyl 4-[(4-cyclohexylphenoxy)methyl]benzoate
CID 925837
4-(2-phenylmethoxyphenyl)butan-2-one
CID 82184665
methyl 8-[(5-methoxy-5-oxopentyl)-[2-[2-[[4-(2-phenylethyl)phenyl]methoxy]phenyl]ethyl]amino]-5,6,7,8-tetrahydroisoquinoline-3-carboxylate
CID 118040582
bis(2-cyclohexylphenyl) nonanedioate
CID 144725019
methyl 4-[[2-[2-[[4-(2-hydroxypropan-2-yl)phenyl]methoxy]phenyl]ethyl-(5-methoxy-5-oxopentyl)amino]methyl]benzoate
CID 142049590
methyl 4-[2-[2-[2-[(4-bromophenyl)methoxy]phenyl]ethyl-(5-ethoxy-5-oxopentyl)amino]ethyl]benzoate
CID 68782214

Frequently Asked Questions

What is the IUPAC name of methyl 8-[2-[(4-cyclohexylphenyl)methoxy]phenyl]-6-oxooctanoate?
The IUPAC name of methyl 8-[2-[(4-cyclohexylphenyl)methoxy]phenyl]-6-oxooctanoate (CID 59210668) is methyl 8-[2-[(4-cyclohexylphenyl)methoxy]phenyl]-6-oxooctanoate.
What is the SMILES notation for methyl 8-[2-[(4-cyclohexylphenyl)methoxy]phenyl]-6-oxooctanoate?
The canonical SMILES for methyl 8-[2-[(4-cyclohexylphenyl)methoxy]phenyl]-6-oxooctanoate is COC(=O)CCCCC(=O)CCc1ccccc1OCc1ccc(C2CCCCC2)cc1.
What is the InChIKey of methyl 8-[2-[(4-cyclohexylphenyl)methoxy]phenyl]-6-oxooctanoate?
The InChIKey is NMJDVTFCVYUSEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36O4/c1-31-28(30)14-8-6-12-26(29)20-19-25-11-5-7-13-27(25)32-21-22-15-17-24(18-16-22)23-9-3-2-4-10-23/h5,7,11,13,15-18,23H,2-4,6,8-10,12,14,19-21H2,1H3.
What are the key properties of methyl 8-[2-[(4-cyclohexylphenyl)methoxy]phenyl]-6-oxooctanoate?
methyl 8-[2-[(4-cyclohexylphenyl)methoxy]phenyl]-6-oxooctanoate has a molecular weight of 436.59 g/mol, XLogP of 6.55, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-[2-[(4-cyclohexylphenyl)methoxy]phenyl]-6-oxooctanoate is sourced from PubChem (CID 59210668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).