methyl 4-[4-[[(1E)-2-phenylcyclododecen-1-yl]methoxy]phenyl]butanoate

C30H40O3 — CID 118679821

IUPACmethyl 4-[4-[[(1E)-2-phenylcyclododecen-1-yl]methoxy]phenyl]butanoate
SMILESCOC(=O)CCCc1ccc(OC/C2=C(/c3ccccc3)CCCCCCCCCC2)cc1
InChIInChI=1S/C30H40O3/c1-32-30(31)19-13-14-25-20-22-28(23-21-25)33-24-27-17-9-6-4-2-3-5-7-12-18-29(27)26-15-10-8-11-16-26/h8,10-11,15-16,20-23H,2-7,9,12-14,17-19,24H2,1H3/b29-27+
InChIKeyUWLRCEOTTBQUSO-ORIPQNMZSA-N
MW448.65 g/mol
LogP7.93
Rot. Bonds8

About methyl 4-[4-[[(1E)-2-phenylcyclododecen-1-yl]methoxy]phenyl]butanoate

methyl 4-[4-[[(1E)-2-phenylcyclododecen-1-yl]methoxy]phenyl]butanoate (PubChem CID 118679821) has the molecular formula C30H40O3 and a molecular weight of 448.65 g/mol. Its IUPAC name is methyl 4-[4-[[(1E)-2-phenylcyclododecen-1-yl]methoxy]phenyl]butanoate.

Molecular Properties

Compound Namemethyl 4-[4-[[(1E)-2-phenylcyclododecen-1-yl]methoxy]phenyl]butanoate
PubChem CID118679821
Molecular FormulaC30H40O3
Molecular Weight448.65 g/mol
Exact Mass448.30
IUPAC Namemethyl 4-[4-[[(1E)-2-phenylcyclododecen-1-yl]methoxy]phenyl]butanoate
SMILESCOC(=O)CCCc1ccc(OC/C2=C(/c3ccccc3)CCCCCCCCCC2)cc1
InChIInChI=1S/C30H40O3/c1-32-30(31)19-13-14-25-20-22-28(23-21-25)33-24-27-17-9-6-4-2-3-5-7-12-18-29(27)26-15-10-8-11-16-26/h8,10-11,15-16,20-23H,2-7,9,12-14,17-19,24H2,1H3/b29-27+
InChIKeyUWLRCEOTTBQUSO-ORIPQNMZSA-N
XLogP7.93
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.65
LogP ≤ 57.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-[4-[[2-(2,3-dihydro-1-benzofuran-5-yl)cyclohexen-1-yl]methoxy]phenyl]butanoate
CID 118679792
4-[4-[[2-(2-methylphenyl)cyclohexen-1-yl]methoxy]phenyl]butanoic acid
CID 118679788
methyl 4-[4-[(2-bromo-5-fluorocyclohexen-1-yl)methoxy]phenyl]butanoate
CID 118679840
methyl 3-(4-phenylmethoxyphenyl)propanoate;3-(4-phenylmethoxyphenyl)propanoic acid
CID 161360857
methyl hypoiodite;methyl 3-(4-phenylmethoxyphenyl)propanoate
CID 142194241
methyl 3-(4-hydroxyphenyl)propanoate;methyl 3-[4-(4-phenoxybutoxy)phenyl]propanoate
CID 67685934
methyl 3-[4-(4-phenylphenyl)phenyl]propanoate
CID 69206363
methyl 3-[[4-[6-(4-phenylmethoxyphenoxy)hexyl]benzoyl]amino]propanoate
CID 67485483
methyl 3-[4-[(2-phenylquinolin-4-yl)methoxy]phenyl]propanoate
CID 58944756
ethane;methyl 3-[4-[(2-phenylpyrimidin-4-yl)methoxy]phenyl]propanoate
CID 123182715
methyl 3-[4-[3-[4-(1-hydroxy-4-phenylbutyl)phenoxy]propoxy]phenyl]propanoate
CID 54295592
methyl 4-[4-[(R)-amino(phenyl)methyl]phenyl]butanoate
CID 10589054

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[[(1E)-2-phenylcyclododecen-1-yl]methoxy]phenyl]butanoate?
The IUPAC name of methyl 4-[4-[[(1E)-2-phenylcyclododecen-1-yl]methoxy]phenyl]butanoate (CID 118679821) is methyl 4-[4-[[(1E)-2-phenylcyclododecen-1-yl]methoxy]phenyl]butanoate.
What is the SMILES notation for methyl 4-[4-[[(1E)-2-phenylcyclododecen-1-yl]methoxy]phenyl]butanoate?
The canonical SMILES for methyl 4-[4-[[(1E)-2-phenylcyclododecen-1-yl]methoxy]phenyl]butanoate is COC(=O)CCCc1ccc(OC/C2=C(/c3ccccc3)CCCCCCCCCC2)cc1.
What is the InChIKey of methyl 4-[4-[[(1E)-2-phenylcyclododecen-1-yl]methoxy]phenyl]butanoate?
The InChIKey is UWLRCEOTTBQUSO-ORIPQNMZSA-N. The full InChI is InChI=1S/C30H40O3/c1-32-30(31)19-13-14-25-20-22-28(23-21-25)33-24-27-17-9-6-4-2-3-5-7-12-18-29(27)26-15-10-8-11-16-26/h8,10-11,15-16,20-23H,2-7,9,12-14,17-19,24H2,1H3/b29-27+.
What are the key properties of methyl 4-[4-[[(1E)-2-phenylcyclododecen-1-yl]methoxy]phenyl]butanoate?
methyl 4-[4-[[(1E)-2-phenylcyclododecen-1-yl]methoxy]phenyl]butanoate has a molecular weight of 448.65 g/mol, XLogP of 7.93, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[[(1E)-2-phenylcyclododecen-1-yl]methoxy]phenyl]butanoate is sourced from PubChem (CID 118679821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).