benzyl (E,4S)-4-(2-phenylsulfanylpropanoyloxy)dodec-2-enoate

C28H36O4S — CID 10838031

IUPACbenzyl (E,4S)-4-(2-phenylsulfanylpropanoyloxy)dodec-2-enoate
SMILESCCCCCCCC[C@@H](/C=C/C(=O)OCc1ccccc1)OC(=O)C(C)Sc1ccccc1
InChIInChI=1S/C28H36O4S/c1-3-4-5-6-7-12-17-25(20-21-27(29)31-22-24-15-10-8-11-16-24)32-28(30)23(2)33-26-18-13-9-14-19-26/h8-11,13-16,18-21,23,25H,3-7,12,17,22H2,1-2H3/b21-20+/t23?,25-/m0/s1
InChIKeyHRPNLMNSBYJIPU-VYKFCTTPSA-N
MW468.66 g/mol
LogP7.13
Rot. Bonds15

About benzyl (E,4S)-4-(2-phenylsulfanylpropanoyloxy)dodec-2-enoate

benzyl (E,4S)-4-(2-phenylsulfanylpropanoyloxy)dodec-2-enoate (PubChem CID 10838031) has the molecular formula C28H36O4S and a molecular weight of 468.66 g/mol. Its IUPAC name is benzyl (E,4S)-4-(2-phenylsulfanylpropanoyloxy)dodec-2-enoate.

Molecular Properties

Compound Namebenzyl (E,4S)-4-(2-phenylsulfanylpropanoyloxy)dodec-2-enoate
PubChem CID10838031
Molecular FormulaC28H36O4S
Molecular Weight468.66 g/mol
Exact Mass468.23
IUPAC Namebenzyl (E,4S)-4-(2-phenylsulfanylpropanoyloxy)dodec-2-enoate
SMILESCCCCCCCC[C@@H](/C=C/C(=O)OCc1ccccc1)OC(=O)C(C)Sc1ccccc1
InChIInChI=1S/C28H36O4S/c1-3-4-5-6-7-12-17-25(20-21-27(29)31-22-24-15-10-8-11-16-24)32-28(30)23(2)33-26-18-13-9-14-19-26/h8-11,13-16,18-21,23,25H,3-7,12,17,22H2,1-2H3/b21-20+/t23?,25-/m0/s1
InChIKeyHRPNLMNSBYJIPU-VYKFCTTPSA-N
XLogP7.13
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.66
LogP ≤ 57.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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CID 5369272
benzyl (E)-4-methoxyhex-2-enoate
CID 138975829
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CID 101265644
benzyl (2E,4R,5R,6E)-4,5-bis(phenylmethoxy)heptadeca-2,6-dienoate
CID 11180597
benzyl 2-decyldodecanoate
CID 129279401
benzyl 2-hydroxydecanoate
CID 139390218
2-phenylsulfanyltetradecanoic acid
CID 15555175
benzyl carbamate;2-phenylsulfanylpropanoic acid
CID 18690490
benzyl 2-propyldecanoate
CID 175305414
1-O-benzyl 4-O-[dibutyl-[(Z)-4-oxo-4-phenylmethoxybut-2-enoyl]oxystannyl] (Z)-but-2-enedioate
CID 16684136
benzyl 2,5-dimethyltetradecanoate
CID 177381525
(2S)-2-[[(2S)-1-oxo-1-phenylmethoxydecan-2-yl]amino]propanoic acid
CID 56615975

Frequently Asked Questions

What is the IUPAC name of benzyl (E,4S)-4-(2-phenylsulfanylpropanoyloxy)dodec-2-enoate?
The IUPAC name of benzyl (E,4S)-4-(2-phenylsulfanylpropanoyloxy)dodec-2-enoate (CID 10838031) is benzyl (E,4S)-4-(2-phenylsulfanylpropanoyloxy)dodec-2-enoate.
What is the SMILES notation for benzyl (E,4S)-4-(2-phenylsulfanylpropanoyloxy)dodec-2-enoate?
The canonical SMILES for benzyl (E,4S)-4-(2-phenylsulfanylpropanoyloxy)dodec-2-enoate is CCCCCCCC[C@@H](/C=C/C(=O)OCc1ccccc1)OC(=O)C(C)Sc1ccccc1.
What is the InChIKey of benzyl (E,4S)-4-(2-phenylsulfanylpropanoyloxy)dodec-2-enoate?
The InChIKey is HRPNLMNSBYJIPU-VYKFCTTPSA-N. The full InChI is InChI=1S/C28H36O4S/c1-3-4-5-6-7-12-17-25(20-21-27(29)31-22-24-15-10-8-11-16-24)32-28(30)23(2)33-26-18-13-9-14-19-26/h8-11,13-16,18-21,23,25H,3-7,12,17,22H2,1-2H3/b21-20+/t23?,25-/m0/s1.
What are the key properties of benzyl (E,4S)-4-(2-phenylsulfanylpropanoyloxy)dodec-2-enoate?
benzyl (E,4S)-4-(2-phenylsulfanylpropanoyloxy)dodec-2-enoate has a molecular weight of 468.66 g/mol, XLogP of 7.13, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (E,4S)-4-(2-phenylsulfanylpropanoyloxy)dodec-2-enoate is sourced from PubChem (CID 10838031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).