[(2S)-2-hexadec-15-ynoyloxy-3-phenylmethoxypropyl] hexadec-15-ynoate

C42H66O5 — CID 10580119

IUPAC[(2S)-2-hexadec-15-ynoyloxy-3-phenylmethoxypropyl] hexadec-15-ynoate
SMILESC#CCCCCCCCCCCCCCC(=O)OC[C@H](COCc1ccccc1)OC(=O)CCCCCCCCCCCCCC#C
InChIInChI=1S/C42H66O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-30-34-41(43)46-38-40(37-45-36-39-32-28-27-29-33-39)47-42(44)35-31-26-24-22-20-18-16-14-12-10-8-6-4-2/h1-2,27-29,32-33,40H,5-26,30-31,34-38H2/t40-/m0/s1
InChIKeyVAPCRPGCJGLIIT-FAIXQHPJSA-N
MW650.99 g/mol
LogP11.07
Rot. Bonds33

About [(2S)-2-hexadec-15-ynoyloxy-3-phenylmethoxypropyl] hexadec-15-ynoate

[(2S)-2-hexadec-15-ynoyloxy-3-phenylmethoxypropyl] hexadec-15-ynoate (PubChem CID 10580119) has the molecular formula C42H66O5 and a molecular weight of 650.99 g/mol. Its IUPAC name is [(2S)-2-hexadec-15-ynoyloxy-3-phenylmethoxypropyl] hexadec-15-ynoate.

Molecular Properties

Compound Name[(2S)-2-hexadec-15-ynoyloxy-3-phenylmethoxypropyl] hexadec-15-ynoate
PubChem CID10580119
Molecular FormulaC42H66O5
Molecular Weight650.99 g/mol
Exact Mass650.49
IUPAC Name[(2S)-2-hexadec-15-ynoyloxy-3-phenylmethoxypropyl] hexadec-15-ynoate
SMILESC#CCCCCCCCCCCCCCC(=O)OC[C@H](COCc1ccccc1)OC(=O)CCCCCCCCCCCCCC#C
InChIInChI=1S/C42H66O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-30-34-41(43)46-38-40(37-45-36-39-32-28-27-29-33-39)47-42(44)35-31-26-24-22-20-18-16-14-12-10-8-6-4-2/h1-2,27-29,32-33,40H,5-26,30-31,34-38H2/t40-/m0/s1
InChIKeyVAPCRPGCJGLIIT-FAIXQHPJSA-N
XLogP11.07
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds33
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.99
LogP ≤ 511.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(12-methoxydodecanoyloxy)-3-phenylmethoxypropyl] hexadec-15-ynoate
CID 23256288
[2-[4-(4-methoxyphenyl)butanoyloxy]-3-phenylmethoxypropyl] undec-10-ynoate
CID 23256289
[(2S)-2-octanoyloxy-3-phenylmethoxypropyl] octanoate
CID 45039090
[(2S)-2-(8-fluorooctanoyloxy)-3-phenylmethoxypropyl] hexadecanoate
CID 10674482
2,3-bis(12-phenylmethoxydodecanoyloxy)propyl-trimethylazanium
CID 11377543
(2-hydroxy-3-phenylmethoxypropyl) dodecanoate
CID 14451248
[(2S)-2-hexadecanoyloxy-4-phenylbutyl] hexadecanoate
CID 90870563
[(2R)-3-phosphonooxy-2-undec-10-ynoyloxypropyl] hexadecanoate
CID 102589297
1,3-bis(phenylmethoxy)propan-2-yl propanoate
CID 172575065
[(2R)-3-[[3-[[(2R)-2,3-di(tetradecanoyloxy)propoxy]-phenylmethoxyphosphoryl]oxy-2-phenylmethoxypropoxy]-phenylmethoxyphosphoryl]oxy-2-tetradecanoyloxypropyl] tetradecanoate
CID 101338660
benzyl 12-hexanoyloxyoctadecanoate
CID 171545043
[(2S)-2-hexadecanoyloxy-3-trityloxypropyl] hexadecanoate
CID 10819187

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-hexadec-15-ynoyloxy-3-phenylmethoxypropyl] hexadec-15-ynoate?
The IUPAC name of [(2S)-2-hexadec-15-ynoyloxy-3-phenylmethoxypropyl] hexadec-15-ynoate (CID 10580119) is [(2S)-2-hexadec-15-ynoyloxy-3-phenylmethoxypropyl] hexadec-15-ynoate.
What is the SMILES notation for [(2S)-2-hexadec-15-ynoyloxy-3-phenylmethoxypropyl] hexadec-15-ynoate?
The canonical SMILES for [(2S)-2-hexadec-15-ynoyloxy-3-phenylmethoxypropyl] hexadec-15-ynoate is C#CCCCCCCCCCCCCCC(=O)OC[C@H](COCc1ccccc1)OC(=O)CCCCCCCCCCCCCC#C.
What is the InChIKey of [(2S)-2-hexadec-15-ynoyloxy-3-phenylmethoxypropyl] hexadec-15-ynoate?
The InChIKey is VAPCRPGCJGLIIT-FAIXQHPJSA-N. The full InChI is InChI=1S/C42H66O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-30-34-41(43)46-38-40(37-45-36-39-32-28-27-29-33-39)47-42(44)35-31-26-24-22-20-18-16-14-12-10-8-6-4-2/h1-2,27-29,32-33,40H,5-26,30-31,34-38H2/t40-/m0/s1.
What are the key properties of [(2S)-2-hexadec-15-ynoyloxy-3-phenylmethoxypropyl] hexadec-15-ynoate?
[(2S)-2-hexadec-15-ynoyloxy-3-phenylmethoxypropyl] hexadec-15-ynoate has a molecular weight of 650.99 g/mol, XLogP of 11.07, 33 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-hexadec-15-ynoyloxy-3-phenylmethoxypropyl] hexadec-15-ynoate is sourced from PubChem (CID 10580119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).