benzyl (Z,2R,3S)-3-[dimethyl(phenyl)silyl]-2-hexylhexadec-4-enoate

C37H58O2Si — CID 14610775

IUPACbenzyl (Z,2R,3S)-3-[dimethyl(phenyl)silyl]-2-hexylhexadec-4-enoate
SMILESCCCCCCCCCCC/C=C\[C@@H]([C@H](CCCCCC)C(=O)OCc1ccccc1)[Si](C)(C)c1ccccc1
InChIInChI=1S/C37H58O2Si/c1-5-7-9-11-12-13-14-15-16-17-25-31-36(40(3,4)34-28-22-19-23-29-34)35(30-24-10-8-6-2)37(38)39-32-33-26-20-18-21-27-33/h18-23,25-29,31,35-36H,5-17,24,30,32H2,1-4H3/b31-25-/t35-,36-/m0/s1
InChIKeySFQQPDAHIYZBGC-FIXJBHRASA-N
MW562.96 g/mol
LogP10.78
Rot. Bonds22

About benzyl (Z,2R,3S)-3-[dimethyl(phenyl)silyl]-2-hexylhexadec-4-enoate

benzyl (Z,2R,3S)-3-[dimethyl(phenyl)silyl]-2-hexylhexadec-4-enoate (PubChem CID 14610775) has the molecular formula C37H58O2Si and a molecular weight of 562.96 g/mol. Its IUPAC name is benzyl (Z,2R,3S)-3-[dimethyl(phenyl)silyl]-2-hexylhexadec-4-enoate.

Molecular Properties

Compound Namebenzyl (Z,2R,3S)-3-[dimethyl(phenyl)silyl]-2-hexylhexadec-4-enoate
PubChem CID14610775
Molecular FormulaC37H58O2Si
Molecular Weight562.96 g/mol
Exact Mass562.42
IUPAC Namebenzyl (Z,2R,3S)-3-[dimethyl(phenyl)silyl]-2-hexylhexadec-4-enoate
SMILESCCCCCCCCCCC/C=C\[C@@H]([C@H](CCCCCC)C(=O)OCc1ccccc1)[Si](C)(C)c1ccccc1
InChIInChI=1S/C37H58O2Si/c1-5-7-9-11-12-13-14-15-16-17-25-31-36(40(3,4)34-28-22-19-23-29-34)35(30-24-10-8-6-2)37(38)39-32-33-26-20-18-21-27-33/h18-23,25-29,31,35-36H,5-17,24,30,32H2,1-4H3/b31-25-/t35-,36-/m0/s1
InChIKeySFQQPDAHIYZBGC-FIXJBHRASA-N
XLogP10.78
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.96
LogP ≤ 510.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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benzyl (2E,4R,5R,6E)-4,5-bis(phenylmethoxy)heptadeca-2,6-dienoate
CID 11180597
benzyl 2-hydroxydecanoate
CID 139390218
benzyl 2-propyldecanoate
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benzyl N-[(E)-heptadec-5-en-2-yl]carbamate
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benzyl 2-hexyl-3-hydroxy-5-oxohexadecanoate
CID 72773184
benzyl (9Z,12Z)-octadeca-9,12-dienoate
CID 5368290
N-(4-amino-4-oxobutyl)-4-hexyl-N-phenylmethoxytetradec-5-enamide
CID 54080612
benzyl 2-ethylnon-7-enoate
CID 151050476
2-methyl-3-phenylmethoxycarbonylheptanoic acid
CID 140595868

Frequently Asked Questions

What is the IUPAC name of benzyl (Z,2R,3S)-3-[dimethyl(phenyl)silyl]-2-hexylhexadec-4-enoate?
The IUPAC name of benzyl (Z,2R,3S)-3-[dimethyl(phenyl)silyl]-2-hexylhexadec-4-enoate (CID 14610775) is benzyl (Z,2R,3S)-3-[dimethyl(phenyl)silyl]-2-hexylhexadec-4-enoate.
What is the SMILES notation for benzyl (Z,2R,3S)-3-[dimethyl(phenyl)silyl]-2-hexylhexadec-4-enoate?
The canonical SMILES for benzyl (Z,2R,3S)-3-[dimethyl(phenyl)silyl]-2-hexylhexadec-4-enoate is CCCCCCCCCCC/C=C\[C@@H]([C@H](CCCCCC)C(=O)OCc1ccccc1)[Si](C)(C)c1ccccc1.
What is the InChIKey of benzyl (Z,2R,3S)-3-[dimethyl(phenyl)silyl]-2-hexylhexadec-4-enoate?
The InChIKey is SFQQPDAHIYZBGC-FIXJBHRASA-N. The full InChI is InChI=1S/C37H58O2Si/c1-5-7-9-11-12-13-14-15-16-17-25-31-36(40(3,4)34-28-22-19-23-29-34)35(30-24-10-8-6-2)37(38)39-32-33-26-20-18-21-27-33/h18-23,25-29,31,35-36H,5-17,24,30,32H2,1-4H3/b31-25-/t35-,36-/m0/s1.
What are the key properties of benzyl (Z,2R,3S)-3-[dimethyl(phenyl)silyl]-2-hexylhexadec-4-enoate?
benzyl (Z,2R,3S)-3-[dimethyl(phenyl)silyl]-2-hexylhexadec-4-enoate has a molecular weight of 562.96 g/mol, XLogP of 10.78, 22 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (Z,2R,3S)-3-[dimethyl(phenyl)silyl]-2-hexylhexadec-4-enoate is sourced from PubChem (CID 14610775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).