2-trimethylsilylethyl 2-[[4-(3-propan-2-yloxycarbonyloxypropanoyl)phenyl]methyl]hex-5-enoate

C25H38O6Si — CID 153280637

IUPAC2-trimethylsilylethyl 2-[[4-(3-propan-2-yloxycarbonyloxypropanoyl)phenyl]methyl]hex-5-enoate
SMILESC=CCCC(Cc1ccc(C(=O)CCOC(=O)OC(C)C)cc1)C(=O)OCC[Si](C)(C)C
InChIInChI=1S/C25H38O6Si/c1-7-8-9-22(24(27)29-16-17-32(4,5)6)18-20-10-12-21(13-11-20)23(26)14-15-30-25(28)31-19(2)3/h7,10-13,19,22H,1,8-9,14-18H2,2-6H3
InChIKeyPNYFXXVOCTXUKH-UHFFFAOYSA-N
MW462.66 g/mol
LogP5.83
Rot. Bonds14

About 2-trimethylsilylethyl 2-[[4-(3-propan-2-yloxycarbonyloxypropanoyl)phenyl]methyl]hex-5-enoate

2-trimethylsilylethyl 2-[[4-(3-propan-2-yloxycarbonyloxypropanoyl)phenyl]methyl]hex-5-enoate (PubChem CID 153280637) has the molecular formula C25H38O6Si and a molecular weight of 462.66 g/mol. Its IUPAC name is 2-trimethylsilylethyl 2-[[4-(3-propan-2-yloxycarbonyloxypropanoyl)phenyl]methyl]hex-5-enoate.

Molecular Properties

Compound Name2-trimethylsilylethyl 2-[[4-(3-propan-2-yloxycarbonyloxypropanoyl)phenyl]methyl]hex-5-enoate
PubChem CID153280637
Molecular FormulaC25H38O6Si
Molecular Weight462.66 g/mol
Exact Mass462.24
IUPAC Name2-trimethylsilylethyl 2-[[4-(3-propan-2-yloxycarbonyloxypropanoyl)phenyl]methyl]hex-5-enoate
SMILESC=CCCC(Cc1ccc(C(=O)CCOC(=O)OC(C)C)cc1)C(=O)OCC[Si](C)(C)C
InChIInChI=1S/C25H38O6Si/c1-7-8-9-22(24(27)29-16-17-32(4,5)6)18-20-10-12-21(13-11-20)23(26)14-15-30-25(28)31-19(2)3/h7,10-13,19,22H,1,8-9,14-18H2,2-6H3
InChIKeyPNYFXXVOCTXUKH-UHFFFAOYSA-N
XLogP5.83
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.66
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-propan-2-yloxycarbonylphenyl)methyl]hex-5-enoic acid
CID 134523910
4-[[4-[[4-(2-methylpropanoyloxy)phenyl]methoxycarbonyl]phenyl]methyl]-5-oxo-5-(2-trimethylsilylethoxy)pentanoic acid
CID 142355047
but-3-enyl (2R)-2-[4-(2-methylpropyl)phenyl]propanoate
CID 175830731
propan-2-yl 4-(hex-5-en-2-ylamino)benzoate
CID 104655452
2-trimethylsilylethyl 4-(hydroxymethyl)benzoate
CID 178078646
5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-[(4-propan-2-yloxycarbonylphenyl)methyl]pentanoic acid
CID 134524261
2-but-3-enoxy-1-(4-ethylphenyl)ethanone
CID 62031033
2-trimethylsilylethyl (3S)-3-amino-4-(4-iodophenyl)butanoate
CID 54128226
2-[[(2S)-2-[2-[[(2S)-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]ethyl (2R)-2-benzylhex-5-enoate
CID 122404812
3-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonyl]hex-5-enyl]benzoic acid
CID 134524220
1-[2-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]pent-4-enoylamino]propan-2-yl 2-benzylhept-6-enoate
CID 3532629
3-(2,2-difluoroethoxy)-1-[4-(2-methylpropyl)phenyl]propan-1-one
CID 103206458

Frequently Asked Questions

What is the IUPAC name of 2-trimethylsilylethyl 2-[[4-(3-propan-2-yloxycarbonyloxypropanoyl)phenyl]methyl]hex-5-enoate?
The IUPAC name of 2-trimethylsilylethyl 2-[[4-(3-propan-2-yloxycarbonyloxypropanoyl)phenyl]methyl]hex-5-enoate (CID 153280637) is 2-trimethylsilylethyl 2-[[4-(3-propan-2-yloxycarbonyloxypropanoyl)phenyl]methyl]hex-5-enoate.
What is the SMILES notation for 2-trimethylsilylethyl 2-[[4-(3-propan-2-yloxycarbonyloxypropanoyl)phenyl]methyl]hex-5-enoate?
The canonical SMILES for 2-trimethylsilylethyl 2-[[4-(3-propan-2-yloxycarbonyloxypropanoyl)phenyl]methyl]hex-5-enoate is C=CCCC(Cc1ccc(C(=O)CCOC(=O)OC(C)C)cc1)C(=O)OCC[Si](C)(C)C.
What is the InChIKey of 2-trimethylsilylethyl 2-[[4-(3-propan-2-yloxycarbonyloxypropanoyl)phenyl]methyl]hex-5-enoate?
The InChIKey is PNYFXXVOCTXUKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38O6Si/c1-7-8-9-22(24(27)29-16-17-32(4,5)6)18-20-10-12-21(13-11-20)23(26)14-15-30-25(28)31-19(2)3/h7,10-13,19,22H,1,8-9,14-18H2,2-6H3.
What are the key properties of 2-trimethylsilylethyl 2-[[4-(3-propan-2-yloxycarbonyloxypropanoyl)phenyl]methyl]hex-5-enoate?
2-trimethylsilylethyl 2-[[4-(3-propan-2-yloxycarbonyloxypropanoyl)phenyl]methyl]hex-5-enoate has a molecular weight of 462.66 g/mol, XLogP of 5.83, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-trimethylsilylethyl 2-[[4-(3-propan-2-yloxycarbonyloxypropanoyl)phenyl]methyl]hex-5-enoate is sourced from PubChem (CID 153280637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).