[2-(octanoyloxymethyl)-7-phenylmethoxyheptyl] octanoate

C31H52O5 — CID 118165534

IUPAC[2-(octanoyloxymethyl)-7-phenylmethoxyheptyl] octanoate
SMILESCCCCCCCC(=O)OCC(CCCCCOCc1ccccc1)COC(=O)CCCCCCC
InChIInChI=1S/C31H52O5/c1-3-5-7-9-16-22-30(32)35-26-29(27-36-31(33)23-17-10-8-6-4-2)21-15-12-18-24-34-25-28-19-13-11-14-20-28/h11,13-14,19-20,29H,3-10,12,15-18,21-27H2,1-2H3
InChIKeyVRVQBJCNGCDBFP-UHFFFAOYSA-N
MW504.75 g/mol
LogP8.19
Rot. Bonds24

About [2-(octanoyloxymethyl)-7-phenylmethoxyheptyl] octanoate

[2-(octanoyloxymethyl)-7-phenylmethoxyheptyl] octanoate (PubChem CID 118165534) has the molecular formula C31H52O5 and a molecular weight of 504.75 g/mol. Its IUPAC name is [2-(octanoyloxymethyl)-7-phenylmethoxyheptyl] octanoate.

Molecular Properties

Compound Name[2-(octanoyloxymethyl)-7-phenylmethoxyheptyl] octanoate
PubChem CID118165534
Molecular FormulaC31H52O5
Molecular Weight504.75 g/mol
Exact Mass504.38
IUPAC Name[2-(octanoyloxymethyl)-7-phenylmethoxyheptyl] octanoate
SMILESCCCCCCCC(=O)OCC(CCCCCOCc1ccccc1)COC(=O)CCCCCCC
InChIInChI=1S/C31H52O5/c1-3-5-7-9-16-22-30(32)35-26-29(27-36-31(33)23-17-10-8-6-4-2)21-15-12-18-24-34-25-28-19-13-11-14-20-28/h11,13-14,19-20,29H,3-10,12,15-18,21-27H2,1-2H3
InChIKeyVRVQBJCNGCDBFP-UHFFFAOYSA-N
XLogP8.19
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds24
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.75
LogP ≤ 58.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(1-hydroxyoctoxymethyl)-6-phenylmethoxyhexyl] octanoate
CID 170035753
2-butyloctyl 8-[2-[8-oxo-8-(2-pentylheptoxy)octoxy]-3-[2-[2-[2-(2-phenylmethoxyethylperoxy)ethylperoxy]ethylperoxy]ethoxy]propoxy]octanoate
CID 169059655
[2-(hydroxymethyl)-6-phenylmethoxyhexyl] 3-hexylundecanoate
CID 170035324
[2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxymethyl]-6-phenylmethoxyhexyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
CID 169317564
nonanoic acid;3-phenylmethoxypropyl octanoate
CID 168884740
2-octyldecyl 4-phenylbutanoate
CID 129279236
2-decyldodecyl 4-phenylbutanoate
CID 129279275
(2-hydroxy-3-phenylmethoxypropyl) dodecanoate
CID 14451248
[(2S)-2-octanoyloxy-3-phenylmethoxypropyl] octanoate
CID 45039090
heptadecan-9-yl 8-[(2S)-2-(8-heptadecan-9-yloxy-8-oxooctoxy)-3-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]propoxy]octanoate
CID 168985579
benzyl heptadecanoate
CID 522569
10-O-(2-ethylhexyl) 1-O-(2-phenylethyl) decanedioate
CID 118967604

Frequently Asked Questions

What is the IUPAC name of [2-(octanoyloxymethyl)-7-phenylmethoxyheptyl] octanoate?
The IUPAC name of [2-(octanoyloxymethyl)-7-phenylmethoxyheptyl] octanoate (CID 118165534) is [2-(octanoyloxymethyl)-7-phenylmethoxyheptyl] octanoate.
What is the SMILES notation for [2-(octanoyloxymethyl)-7-phenylmethoxyheptyl] octanoate?
The canonical SMILES for [2-(octanoyloxymethyl)-7-phenylmethoxyheptyl] octanoate is CCCCCCCC(=O)OCC(CCCCCOCc1ccccc1)COC(=O)CCCCCCC.
What is the InChIKey of [2-(octanoyloxymethyl)-7-phenylmethoxyheptyl] octanoate?
The InChIKey is VRVQBJCNGCDBFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H52O5/c1-3-5-7-9-16-22-30(32)35-26-29(27-36-31(33)23-17-10-8-6-4-2)21-15-12-18-24-34-25-28-19-13-11-14-20-28/h11,13-14,19-20,29H,3-10,12,15-18,21-27H2,1-2H3.
What are the key properties of [2-(octanoyloxymethyl)-7-phenylmethoxyheptyl] octanoate?
[2-(octanoyloxymethyl)-7-phenylmethoxyheptyl] octanoate has a molecular weight of 504.75 g/mol, XLogP of 8.19, 24 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(octanoyloxymethyl)-7-phenylmethoxyheptyl] octanoate is sourced from PubChem (CID 118165534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).