(2-phenyl-1-phenylmethoxyethyl) nonanoate

C24H32O3 — CID 68626794

IUPAC(2-phenyl-1-phenylmethoxyethyl) nonanoate
SMILESCCCCCCCCC(=O)OC(Cc1ccccc1)OCc1ccccc1
InChIInChI=1S/C24H32O3/c1-2-3-4-5-6-13-18-23(25)27-24(19-21-14-9-7-10-15-21)26-20-22-16-11-8-12-17-22/h7-12,14-17,24H,2-6,13,18-20H2,1H3
InChIKeyKLBVFKRVINCOGB-UHFFFAOYSA-N
MW368.52 g/mol
LogP6.07
Rot. Bonds13

About (2-phenyl-1-phenylmethoxyethyl) nonanoate

(2-phenyl-1-phenylmethoxyethyl) nonanoate (PubChem CID 68626794) has the molecular formula C24H32O3 and a molecular weight of 368.52 g/mol. Its IUPAC name is (2-phenyl-1-phenylmethoxyethyl) nonanoate.

Molecular Properties

Compound Name(2-phenyl-1-phenylmethoxyethyl) nonanoate
PubChem CID68626794
Molecular FormulaC24H32O3
Molecular Weight368.52 g/mol
Exact Mass368.24
IUPAC Name(2-phenyl-1-phenylmethoxyethyl) nonanoate
SMILESCCCCCCCCC(=O)OC(Cc1ccccc1)OCc1ccccc1
InChIInChI=1S/C24H32O3/c1-2-3-4-5-6-13-18-23(25)27-24(19-21-14-9-7-10-15-21)26-20-22-16-11-8-12-17-22/h7-12,14-17,24H,2-6,13,18-20H2,1H3
InChIKeyKLBVFKRVINCOGB-UHFFFAOYSA-N
XLogP6.07
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.52
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-octadecanoyloxy-3-phenylpropanoic acid
CID 98548395
benzyl 12-hexanoyloxyoctadecanoate
CID 171545043
benzyl heptadecanoate
CID 522569
[(2S)-1-oxo-1-[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]oxypropan-2-yl] octadecanoate
CID 140818590
[(2S)-2-octanoyloxy-3-phenylmethoxypropyl] octanoate
CID 45039090
benzyl 12-methoxyoctadecanoate
CID 174381311
benzyl decanoate;N,N-dimethylmethanamine
CID 175539518
(2R)-2-phenylmethoxyoctadecanoic acid
CID 102498485
[(2R)-4-phenylbutan-2-yl] dodecanoate
CID 101268268
methyl 6-benzylundecanoate
CID 58960739
benzhydryl hexacosanoate
CID 23119643
11-acetyloxy-6-phenylmethoxyoctadecanoic acid
CID 101300775

Frequently Asked Questions

What is the IUPAC name of (2-phenyl-1-phenylmethoxyethyl) nonanoate?
The IUPAC name of (2-phenyl-1-phenylmethoxyethyl) nonanoate (CID 68626794) is (2-phenyl-1-phenylmethoxyethyl) nonanoate.
What is the SMILES notation for (2-phenyl-1-phenylmethoxyethyl) nonanoate?
The canonical SMILES for (2-phenyl-1-phenylmethoxyethyl) nonanoate is CCCCCCCCC(=O)OC(Cc1ccccc1)OCc1ccccc1.
What is the InChIKey of (2-phenyl-1-phenylmethoxyethyl) nonanoate?
The InChIKey is KLBVFKRVINCOGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32O3/c1-2-3-4-5-6-13-18-23(25)27-24(19-21-14-9-7-10-15-21)26-20-22-16-11-8-12-17-22/h7-12,14-17,24H,2-6,13,18-20H2,1H3.
What are the key properties of (2-phenyl-1-phenylmethoxyethyl) nonanoate?
(2-phenyl-1-phenylmethoxyethyl) nonanoate has a molecular weight of 368.52 g/mol, XLogP of 6.07, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-phenyl-1-phenylmethoxyethyl) nonanoate is sourced from PubChem (CID 68626794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).