[2-(hydroxymethyl)-6-phenylmethoxyhexyl] 3-hexylundecanoate

C31H54O4 — CID 170035324

IUPAC[2-(hydroxymethyl)-6-phenylmethoxyhexyl] 3-hexylundecanoate
SMILESCCCCCCCCC(CCCCCC)CC(=O)OCC(CO)CCCCOCc1ccccc1
InChIInChI=1S/C31H54O4/c1-3-5-7-9-10-13-19-28(18-12-8-6-4-2)24-31(33)35-27-30(25-32)22-16-17-23-34-26-29-20-14-11-15-21-29/h11,14-15,20-21,28,30,32H,3-10,12-13,16-19,22-27H2,1-2H3
InChIKeyOJSACNBZSRNIOQ-UHFFFAOYSA-N
MW490.77 g/mol
LogP8.25
Rot. Bonds24

About [2-(hydroxymethyl)-6-phenylmethoxyhexyl] 3-hexylundecanoate

[2-(hydroxymethyl)-6-phenylmethoxyhexyl] 3-hexylundecanoate (PubChem CID 170035324) has the molecular formula C31H54O4 and a molecular weight of 490.77 g/mol. Its IUPAC name is [2-(hydroxymethyl)-6-phenylmethoxyhexyl] 3-hexylundecanoate.

Molecular Properties

Compound Name[2-(hydroxymethyl)-6-phenylmethoxyhexyl] 3-hexylundecanoate
PubChem CID170035324
Molecular FormulaC31H54O4
Molecular Weight490.77 g/mol
Exact Mass490.40
IUPAC Name[2-(hydroxymethyl)-6-phenylmethoxyhexyl] 3-hexylundecanoate
SMILESCCCCCCCCC(CCCCCC)CC(=O)OCC(CO)CCCCOCc1ccccc1
InChIInChI=1S/C31H54O4/c1-3-5-7-9-10-13-19-28(18-12-8-6-4-2)24-31(33)35-27-30(25-32)22-16-17-23-34-26-29-20-14-11-15-21-29/h11,14-15,20-21,28,30,32H,3-10,12-13,16-19,22-27H2,1-2H3
InChIKeyOJSACNBZSRNIOQ-UHFFFAOYSA-N
XLogP8.25
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.77
LogP ≤ 58.25
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
[2-(1-hydroxyoctoxymethyl)-6-phenylmethoxyhexyl] octanoate
CID 170035753
2-(7-phenylmethoxyheptyl)propane-1,3-diol
CID 10612787
2-butyloctyl 8-[2-[8-oxo-8-(2-pentylheptoxy)octoxy]-3-[2-[2-[2-(2-phenylmethoxyethylperoxy)ethylperoxy]ethylperoxy]ethoxy]propoxy]octanoate
CID 169059655
2-heptylundecyl 2-phenylacetate
CID 129279288
2-decyldodecyl 2-phenylacetate
CID 129279320
azane;hexoxymethylbenzene
CID 174805489
ethyl 2-hydroxy-6-phenylmethoxyhexanoate
CID 141379360
[2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxymethyl]-6-phenylmethoxyhexyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
CID 169317564
(5S)-11-phenylmethoxyundecan-5-ol
CID 25187883
2-benzyloctoxymethylbenzene
CID 134979791
2-octyldecyl 4-phenylbutanoate
CID 129279236

Frequently Asked Questions

What is the IUPAC name of [2-(hydroxymethyl)-6-phenylmethoxyhexyl] 3-hexylundecanoate?
The IUPAC name of [2-(hydroxymethyl)-6-phenylmethoxyhexyl] 3-hexylundecanoate (CID 170035324) is [2-(hydroxymethyl)-6-phenylmethoxyhexyl] 3-hexylundecanoate.
What is the SMILES notation for [2-(hydroxymethyl)-6-phenylmethoxyhexyl] 3-hexylundecanoate?
The canonical SMILES for [2-(hydroxymethyl)-6-phenylmethoxyhexyl] 3-hexylundecanoate is CCCCCCCCC(CCCCCC)CC(=O)OCC(CO)CCCCOCc1ccccc1.
What is the InChIKey of [2-(hydroxymethyl)-6-phenylmethoxyhexyl] 3-hexylundecanoate?
The InChIKey is OJSACNBZSRNIOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H54O4/c1-3-5-7-9-10-13-19-28(18-12-8-6-4-2)24-31(33)35-27-30(25-32)22-16-17-23-34-26-29-20-14-11-15-21-29/h11,14-15,20-21,28,30,32H,3-10,12-13,16-19,22-27H2,1-2H3.
What are the key properties of [2-(hydroxymethyl)-6-phenylmethoxyhexyl] 3-hexylundecanoate?
[2-(hydroxymethyl)-6-phenylmethoxyhexyl] 3-hexylundecanoate has a molecular weight of 490.77 g/mol, XLogP of 8.25, 24 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(hydroxymethyl)-6-phenylmethoxyhexyl] 3-hexylundecanoate is sourced from PubChem (CID 170035324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).