nonanoic acid;3-phenylmethoxypropyl octanoate

C27H46O5 — CID 168884740

IUPACnonanoic acid;3-phenylmethoxypropyl octanoate
SMILESCCCCCCCC(=O)OCCCOCc1ccccc1.CCCCCCCCC(=O)O
InChIInChI=1S/C18H28O3.C9H18O2/c1-2-3-4-5-9-13-18(19)21-15-10-14-20-16-17-11-7-6-8-12-17;1-2-3-4-5-6-7-8-9(10)11/h6-8,11-12H,2-5,9-10,13-16H2,1H3;2-8H2,1H3,(H,10,11)
InChIKeyXJBKUEQGHPFIQJ-UHFFFAOYSA-N
MW450.66 g/mol
LogP7.32
Rot. Bonds19

About nonanoic acid;3-phenylmethoxypropyl octanoate

nonanoic acid;3-phenylmethoxypropyl octanoate (PubChem CID 168884740) has the molecular formula C27H46O5 and a molecular weight of 450.66 g/mol. Its IUPAC name is nonanoic acid;3-phenylmethoxypropyl octanoate.

Molecular Properties

Compound Namenonanoic acid;3-phenylmethoxypropyl octanoate
PubChem CID168884740
Molecular FormulaC27H46O5
Molecular Weight450.66 g/mol
Exact Mass450.33
IUPAC Namenonanoic acid;3-phenylmethoxypropyl octanoate
SMILESCCCCCCCC(=O)OCCCOCc1ccccc1.CCCCCCCCC(=O)O
InChIInChI=1S/C18H28O3.C9H18O2/c1-2-3-4-5-9-13-18(19)21-15-10-14-20-16-17-11-7-6-8-12-17;1-2-3-4-5-6-7-8-9(10)11/h6-8,11-12H,2-5,9-10,13-16H2,1H3;2-8H2,1H3,(H,10,11)
InChIKeyXJBKUEQGHPFIQJ-UHFFFAOYSA-N
XLogP7.32
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.66
LogP ≤ 57.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(octanoyloxymethyl)-7-phenylmethoxyheptyl] octanoate
CID 118165534
benzyl heptadecanoate
CID 522569
7-aminoheptanoic acid;benzyl octanoate
CID 160732749
4-O-benzyl 1-O-octyl butanedioate
CID 528266
1-O-decyl 10-O-(3-phenylpropyl) decanedioate
CID 91710196
5-phenylpentyl octanoate
CID 102283660
decyl 5-phenylpentanoate
CID 91723581
(2-hydroxy-3-phenylmethoxypropyl) dodecanoate
CID 14451248
26-oxo-26-phenylmethoxyhexacosanoic acid
CID 155487553
dioctyl decanedioate;6-octoxy-6-oxohexanoic acid
CID 158310506
17-tetradecanoyloxyheptadecanoic acid
CID 170564356
12-hexadecoxy-12-oxododecanoic acid
CID 174602143

Frequently Asked Questions

What is the IUPAC name of nonanoic acid;3-phenylmethoxypropyl octanoate?
The IUPAC name of nonanoic acid;3-phenylmethoxypropyl octanoate (CID 168884740) is nonanoic acid;3-phenylmethoxypropyl octanoate.
What is the SMILES notation for nonanoic acid;3-phenylmethoxypropyl octanoate?
The canonical SMILES for nonanoic acid;3-phenylmethoxypropyl octanoate is CCCCCCCC(=O)OCCCOCc1ccccc1.CCCCCCCCC(=O)O.
What is the InChIKey of nonanoic acid;3-phenylmethoxypropyl octanoate?
The InChIKey is XJBKUEQGHPFIQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O3.C9H18O2/c1-2-3-4-5-9-13-18(19)21-15-10-14-20-16-17-11-7-6-8-12-17;1-2-3-4-5-6-7-8-9(10)11/h6-8,11-12H,2-5,9-10,13-16H2,1H3;2-8H2,1H3,(H,10,11).
What are the key properties of nonanoic acid;3-phenylmethoxypropyl octanoate?
nonanoic acid;3-phenylmethoxypropyl octanoate has a molecular weight of 450.66 g/mol, XLogP of 7.32, 19 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for nonanoic acid;3-phenylmethoxypropyl octanoate is sourced from PubChem (CID 168884740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).