[(2S)-2-octanoyloxy-3-phenylmethoxypropyl] octanoate

C26H42O5 — CID 45039090

IUPAC[(2S)-2-octanoyloxy-3-phenylmethoxypropyl] octanoate
SMILESCCCCCCCC(=O)OC[C@H](COCc1ccccc1)OC(=O)CCCCCCC
InChIInChI=1S/C26H42O5/c1-3-5-7-9-14-18-25(27)30-22-24(21-29-20-23-16-12-11-13-17-23)31-26(28)19-15-10-8-6-4-2/h11-13,16-17,24H,3-10,14-15,18-22H2,1-2H3/t24-/m0/s1
InChIKeyYKYDQMIJNZBEQD-DEOSSOPVSA-N
MW434.62 g/mol
LogP6.38
Rot. Bonds19

About [(2S)-2-octanoyloxy-3-phenylmethoxypropyl] octanoate

[(2S)-2-octanoyloxy-3-phenylmethoxypropyl] octanoate (PubChem CID 45039090) has the molecular formula C26H42O5 and a molecular weight of 434.62 g/mol. Its IUPAC name is [(2S)-2-octanoyloxy-3-phenylmethoxypropyl] octanoate.

Molecular Properties

Compound Name[(2S)-2-octanoyloxy-3-phenylmethoxypropyl] octanoate
PubChem CID45039090
Molecular FormulaC26H42O5
Molecular Weight434.62 g/mol
Exact Mass434.30
IUPAC Name[(2S)-2-octanoyloxy-3-phenylmethoxypropyl] octanoate
SMILESCCCCCCCC(=O)OC[C@H](COCc1ccccc1)OC(=O)CCCCCCC
InChIInChI=1S/C26H42O5/c1-3-5-7-9-14-18-25(27)30-22-24(21-29-20-23-16-12-11-13-17-23)31-26(28)19-15-10-8-6-4-2/h11-13,16-17,24H,3-10,14-15,18-22H2,1-2H3/t24-/m0/s1
InChIKeyYKYDQMIJNZBEQD-DEOSSOPVSA-N
XLogP6.38
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.62
LogP ≤ 56.38
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

[(2S)-2-(8-fluorooctanoyloxy)-3-phenylmethoxypropyl] hexadecanoate
CID 10674482
(2-hydroxy-3-phenylmethoxypropyl) dodecanoate
CID 14451248
[(2S)-2-hexadec-15-ynoyloxy-3-phenylmethoxypropyl] hexadec-15-ynoate
CID 10580119
[(2S)-2-hexadecanoyloxy-4-phenylbutyl] hexadecanoate
CID 90870563
[(2R)-3-[[3-[[(2R)-2,3-di(tetradecanoyloxy)propoxy]-phenylmethoxyphosphoryl]oxy-2-phenylmethoxypropoxy]-phenylmethoxyphosphoryl]oxy-2-tetradecanoyloxypropyl] tetradecanoate
CID 101338660
[(2S)-2-hexadecanoyloxy-3-tridecanoyloxypropyl] nonadecanoate
CID 131805893
(2-nonadecanoyloxy-3-tridecanoyloxypropyl) nonadecanoate
CID 138194473
(2-icosanoyloxy-3-pentadecanoyloxypropyl) heptacosanoate
CID 165202860
[(2R)-1-dodecanoyloxy-3-tetradecanoyloxypropan-2-yl] octadecanoate
CID 131808321
2,3-di(hexadecanoyloxy)propyl tricosanoate
CID 165193345
(2-henicosanoyloxy-3-pentadecanoyloxypropyl) dotriacontanoate
CID 165314463
[(2R)-1-heptadecanoyloxy-3-pentadecanoyloxypropan-2-yl] docosanoate
CID 131815638

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-octanoyloxy-3-phenylmethoxypropyl] octanoate?
The IUPAC name of [(2S)-2-octanoyloxy-3-phenylmethoxypropyl] octanoate (CID 45039090) is [(2S)-2-octanoyloxy-3-phenylmethoxypropyl] octanoate.
What is the SMILES notation for [(2S)-2-octanoyloxy-3-phenylmethoxypropyl] octanoate?
The canonical SMILES for [(2S)-2-octanoyloxy-3-phenylmethoxypropyl] octanoate is CCCCCCCC(=O)OC[C@H](COCc1ccccc1)OC(=O)CCCCCCC.
What is the InChIKey of [(2S)-2-octanoyloxy-3-phenylmethoxypropyl] octanoate?
The InChIKey is YKYDQMIJNZBEQD-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H42O5/c1-3-5-7-9-14-18-25(27)30-22-24(21-29-20-23-16-12-11-13-17-23)31-26(28)19-15-10-8-6-4-2/h11-13,16-17,24H,3-10,14-15,18-22H2,1-2H3/t24-/m0/s1.
What are the key properties of [(2S)-2-octanoyloxy-3-phenylmethoxypropyl] octanoate?
[(2S)-2-octanoyloxy-3-phenylmethoxypropyl] octanoate has a molecular weight of 434.62 g/mol, XLogP of 6.38, 19 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-octanoyloxy-3-phenylmethoxypropyl] octanoate is sourced from PubChem (CID 45039090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).