methyl 8-methoxy-8-phenyloctanoate

C16H24O3 — CID 170851952

IUPACmethyl 8-methoxy-8-phenyloctanoate
SMILESCOC(=O)CCCCCCC(OC)c1ccccc1
InChIInChI=1S/C16H24O3/c1-18-15(14-10-6-5-7-11-14)12-8-3-4-9-13-16(17)19-2/h5-7,10-11,15H,3-4,8-9,12-13H2,1-2H3
InChIKeyCOCGWUIDSHQEMX-UHFFFAOYSA-N
MW264.37 g/mol
LogP3.89
Rot. Bonds9

About methyl 8-methoxy-8-phenyloctanoate

methyl 8-methoxy-8-phenyloctanoate (PubChem CID 170851952) has the molecular formula C16H24O3 and a molecular weight of 264.37 g/mol. Its IUPAC name is methyl 8-methoxy-8-phenyloctanoate.

Molecular Properties

Compound Namemethyl 8-methoxy-8-phenyloctanoate
PubChem CID170851952
Molecular FormulaC16H24O3
Molecular Weight264.37 g/mol
Exact Mass264.17
IUPAC Namemethyl 8-methoxy-8-phenyloctanoate
SMILESCOC(=O)CCCCCCC(OC)c1ccccc1
InChIInChI=1S/C16H24O3/c1-18-15(14-10-6-5-7-11-14)12-8-3-4-9-13-16(17)19-2/h5-7,10-11,15H,3-4,8-9,12-13H2,1-2H3
InChIKeyCOCGWUIDSHQEMX-UHFFFAOYSA-N
XLogP3.89
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.37
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 8-hydroxy-8-phenyloctanoate
CID 139616789
methyl 7-amino-7-phenylheptanoate
CID 139616773
methyl 8-amino-7-phenyloctanoate
CID 10060632
methyl 5,5-diphenylpentanoate
CID 10923549
methyl (5S)-5-hydroxy-5-phenylpentanoate
CID 25209922
methyl 9-anilino-8-methoxy-9-oxononanoate
CID 59316213
(15-methoxy-15-oxopentadecyl)-triphenylphosphanium
CID 10508386
(5-methoxy-5-oxopentyl)-triphenylphosphanium
CID 3630851
methyl 6-(2-phenylpropanoylamino)hexanoate
CID 104916813
methyl 10-amino-11-phenylundecanoate;hydrochloride
CID 141254127
methyl 6-[(S)-benzhydrylsulfinyl]hexanoate
CID 170567115
ethane;methanamine;methyl 3-methoxy-3-phenylpropanoate
CID 143560170

Frequently Asked Questions

What is the IUPAC name of methyl 8-methoxy-8-phenyloctanoate?
The IUPAC name of methyl 8-methoxy-8-phenyloctanoate (CID 170851952) is methyl 8-methoxy-8-phenyloctanoate.
What is the SMILES notation for methyl 8-methoxy-8-phenyloctanoate?
The canonical SMILES for methyl 8-methoxy-8-phenyloctanoate is COC(=O)CCCCCCC(OC)c1ccccc1.
What is the InChIKey of methyl 8-methoxy-8-phenyloctanoate?
The InChIKey is COCGWUIDSHQEMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O3/c1-18-15(14-10-6-5-7-11-14)12-8-3-4-9-13-16(17)19-2/h5-7,10-11,15H,3-4,8-9,12-13H2,1-2H3.
What are the key properties of methyl 8-methoxy-8-phenyloctanoate?
methyl 8-methoxy-8-phenyloctanoate has a molecular weight of 264.37 g/mol, XLogP of 3.89, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-methoxy-8-phenyloctanoate is sourced from PubChem (CID 170851952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).