1-O-hexyl 4-O-(1-oxo-1-trihexylsilyloxybutan-2-yl) (Z)-but-2-enedioate

C32H60O6Si — CID 87706186

IUPAC1-O-hexyl 4-O-(1-oxo-1-trihexylsilyloxybutan-2-yl) (Z)-but-2-enedioate
SMILESCCCCCCOC(=O)/C=C\C(=O)OC(CC)C(=O)O[Si](CCCCCC)(CCCCCC)CCCCCC
InChIInChI=1S/C32H60O6Si/c1-6-11-15-19-25-36-30(33)23-24-31(34)37-29(10-5)32(35)38-39(26-20-16-12-7-2,27-21-17-13-8-3)28-22-18-14-9-4/h23-24,29H,6-22,25-28H2,1-5H3/b24-23-
InChIKeyHQTARPCOMBGDBU-VHXPQNKSSA-N
MW568.91 g/mol
LogP9.22
Rot. Bonds26

About 1-O-hexyl 4-O-(1-oxo-1-trihexylsilyloxybutan-2-yl) (Z)-but-2-enedioate

1-O-hexyl 4-O-(1-oxo-1-trihexylsilyloxybutan-2-yl) (Z)-but-2-enedioate (PubChem CID 87706186) has the molecular formula C32H60O6Si and a molecular weight of 568.91 g/mol. Its IUPAC name is 1-O-hexyl 4-O-(1-oxo-1-trihexylsilyloxybutan-2-yl) (Z)-but-2-enedioate.

Molecular Properties

Compound Name1-O-hexyl 4-O-(1-oxo-1-trihexylsilyloxybutan-2-yl) (Z)-but-2-enedioate
PubChem CID87706186
Molecular FormulaC32H60O6Si
Molecular Weight568.91 g/mol
Exact Mass568.42
IUPAC Name1-O-hexyl 4-O-(1-oxo-1-trihexylsilyloxybutan-2-yl) (Z)-but-2-enedioate
SMILESCCCCCCOC(=O)/C=C\C(=O)OC(CC)C(=O)O[Si](CCCCCC)(CCCCCC)CCCCCC
InChIInChI=1S/C32H60O6Si/c1-6-11-15-19-25-36-30(33)23-24-31(34)37-29(10-5)32(35)38-39(26-20-16-12-7-2,27-21-17-13-8-3)28-22-18-14-9-4/h23-24,29H,6-22,25-28H2,1-5H3/b24-23-
InChIKeyHQTARPCOMBGDBU-VHXPQNKSSA-N
XLogP9.22
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds26
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.91
LogP ≤ 59.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-O-hexyl 4-O-(1-oxo-1-trihexylsilyloxybutan-2-yl) (Z)-but-2-enedioate with MolForge

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Launch Full Analysis

Related Compounds

1-O-butyl 4-O-(1-oxo-1-tributylsilyloxybutan-2-yl) (E)-but-2-enedioate
CID 87705958
1-O-octyl 4-O-trihexylsilyl but-2-enedioate
CID 123602315
1-O-hexyl 4-O-(2-oxo-2-trihexylsilyloxyethyl) but-2-enedioate
CID 90782731
4-O-pentan-3-yl 1-O-undecyl (E)-but-2-enedioate
CID 91709992
1-O-decyl 4-O-pentan-3-yl (E)-but-2-enedioate
CID 91737504
4-O-hexyl 1-O-pentyl (E)-but-2-enedioate
CID 91709768
dioctyl but-2-enedioate
CID 18011
didodecyl (Z)-but-2-enedioate
CID 5354846
dihexyl (Z)-but-2-enedioate
CID 5271573
4-O-decyl 1-O-heptyl (E)-but-2-enedioate
CID 91693346
diundecyl (Z)-but-2-enedioate
CID 5354455
4-O-(1-hexoxy-1-oxopropan-2-yl) 1-O-hexyl (Z)-but-2-enedioate
CID 139903551

Frequently Asked Questions

What is the IUPAC name of 1-O-hexyl 4-O-(1-oxo-1-trihexylsilyloxybutan-2-yl) (Z)-but-2-enedioate?
The IUPAC name of 1-O-hexyl 4-O-(1-oxo-1-trihexylsilyloxybutan-2-yl) (Z)-but-2-enedioate (CID 87706186) is 1-O-hexyl 4-O-(1-oxo-1-trihexylsilyloxybutan-2-yl) (Z)-but-2-enedioate.
What is the SMILES notation for 1-O-hexyl 4-O-(1-oxo-1-trihexylsilyloxybutan-2-yl) (Z)-but-2-enedioate?
The canonical SMILES for 1-O-hexyl 4-O-(1-oxo-1-trihexylsilyloxybutan-2-yl) (Z)-but-2-enedioate is CCCCCCOC(=O)/C=C\C(=O)OC(CC)C(=O)O[Si](CCCCCC)(CCCCCC)CCCCCC.
What is the InChIKey of 1-O-hexyl 4-O-(1-oxo-1-trihexylsilyloxybutan-2-yl) (Z)-but-2-enedioate?
The InChIKey is HQTARPCOMBGDBU-VHXPQNKSSA-N. The full InChI is InChI=1S/C32H60O6Si/c1-6-11-15-19-25-36-30(33)23-24-31(34)37-29(10-5)32(35)38-39(26-20-16-12-7-2,27-21-17-13-8-3)28-22-18-14-9-4/h23-24,29H,6-22,25-28H2,1-5H3/b24-23-.
What are the key properties of 1-O-hexyl 4-O-(1-oxo-1-trihexylsilyloxybutan-2-yl) (Z)-but-2-enedioate?
1-O-hexyl 4-O-(1-oxo-1-trihexylsilyloxybutan-2-yl) (Z)-but-2-enedioate has a molecular weight of 568.91 g/mol, XLogP of 9.22, 26 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-hexyl 4-O-(1-oxo-1-trihexylsilyloxybutan-2-yl) (Z)-but-2-enedioate is sourced from PubChem (CID 87706186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).