[2-(1-hydroxyoctoxymethyl)-6-phenylmethoxyhexyl] octanoate

C30H52O5 — CID 170035753

IUPAC[2-(1-hydroxyoctoxymethyl)-6-phenylmethoxyhexyl] octanoate
SMILESCCCCCCCC(=O)OCC(CCCCOCc1ccccc1)COC(O)CCCCCCC
InChIInChI=1S/C30H52O5/c1-3-5-7-9-14-21-29(31)34-25-28(26-35-30(32)22-15-10-8-6-4-2)20-16-17-23-33-24-27-18-12-11-13-19-27/h11-13,18-19,28-29,31H,3-10,14-17,20-26H2,1-2H3
InChIKeyDCOITYBNCCSWNY-UHFFFAOYSA-N
MW492.74 g/mol
LogP7.59
Rot. Bonds24

About [2-(1-hydroxyoctoxymethyl)-6-phenylmethoxyhexyl] octanoate

[2-(1-hydroxyoctoxymethyl)-6-phenylmethoxyhexyl] octanoate (PubChem CID 170035753) has the molecular formula C30H52O5 and a molecular weight of 492.74 g/mol. Its IUPAC name is [2-(1-hydroxyoctoxymethyl)-6-phenylmethoxyhexyl] octanoate.

Molecular Properties

Compound Name[2-(1-hydroxyoctoxymethyl)-6-phenylmethoxyhexyl] octanoate
PubChem CID170035753
Molecular FormulaC30H52O5
Molecular Weight492.74 g/mol
Exact Mass492.38
IUPAC Name[2-(1-hydroxyoctoxymethyl)-6-phenylmethoxyhexyl] octanoate
SMILESCCCCCCCC(=O)OCC(CCCCOCc1ccccc1)COC(O)CCCCCCC
InChIInChI=1S/C30H52O5/c1-3-5-7-9-14-21-29(31)34-25-28(26-35-30(32)22-15-10-8-6-4-2)20-16-17-23-33-24-27-18-12-11-13-19-27/h11-13,18-19,28-29,31H,3-10,14-17,20-26H2,1-2H3
InChIKeyDCOITYBNCCSWNY-UHFFFAOYSA-N
XLogP7.59
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds24
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.74
LogP ≤ 57.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

[2-(octanoyloxymethyl)-7-phenylmethoxyheptyl] octanoate
CID 118165534
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
(2-hydroxy-3-phenylmethoxypropyl) dodecanoate
CID 14451248
nonanoic acid;3-phenylmethoxypropyl octanoate
CID 168884740
2-octyldecyl 4-phenylbutanoate
CID 129279236
2-decyldodecyl 4-phenylbutanoate
CID 129279275
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
[(2S)-2-octanoyloxy-3-phenylmethoxypropyl] octanoate
CID 45039090
[(2R)-3-octadecoxy-2-phenylmethoxypropyl] 4-chlorobutanoate
CID 18612293
benzyl heptadecanoate
CID 522569

Frequently Asked Questions

What is the IUPAC name of [2-(1-hydroxyoctoxymethyl)-6-phenylmethoxyhexyl] octanoate?
The IUPAC name of [2-(1-hydroxyoctoxymethyl)-6-phenylmethoxyhexyl] octanoate (CID 170035753) is [2-(1-hydroxyoctoxymethyl)-6-phenylmethoxyhexyl] octanoate.
What is the SMILES notation for [2-(1-hydroxyoctoxymethyl)-6-phenylmethoxyhexyl] octanoate?
The canonical SMILES for [2-(1-hydroxyoctoxymethyl)-6-phenylmethoxyhexyl] octanoate is CCCCCCCC(=O)OCC(CCCCOCc1ccccc1)COC(O)CCCCCCC.
What is the InChIKey of [2-(1-hydroxyoctoxymethyl)-6-phenylmethoxyhexyl] octanoate?
The InChIKey is DCOITYBNCCSWNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H52O5/c1-3-5-7-9-14-21-29(31)34-25-28(26-35-30(32)22-15-10-8-6-4-2)20-16-17-23-33-24-27-18-12-11-13-19-27/h11-13,18-19,28-29,31H,3-10,14-17,20-26H2,1-2H3.
What are the key properties of [2-(1-hydroxyoctoxymethyl)-6-phenylmethoxyhexyl] octanoate?
[2-(1-hydroxyoctoxymethyl)-6-phenylmethoxyhexyl] octanoate has a molecular weight of 492.74 g/mol, XLogP of 7.59, 24 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-hydroxyoctoxymethyl)-6-phenylmethoxyhexyl] octanoate is sourced from PubChem (CID 170035753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).