methyl (2Z,5R)-5-[[(3S)-hept-1-en-3-yl]oxy-di(propan-2-yl)silyl]oxyhepta-2,6-dienoate

C21H38O4Si — CID 71739272

IUPACmethyl (2Z,5R)-5-[[(3S)-hept-1-en-3-yl]oxy-di(propan-2-yl)silyl]oxyhepta-2,6-dienoate
SMILESC=C[C@H](CCCC)O[Si](O[C@@H](C=C)C/C=C\C(=O)OC)(C(C)C)C(C)C
InChIInChI=1S/C21H38O4Si/c1-9-12-14-19(10-2)24-26(17(4)5,18(6)7)25-20(11-3)15-13-16-21(22)23-8/h10-11,13,16-20H,2-3,9,12,14-15H2,1,4-8H3/b16-13-/t19-,20+/m1/s1
InChIKeyKTBJGKUSABPLCC-MLYXUHSOSA-N
MW382.62 g/mol
LogP5.70
Rot. Bonds14

About methyl (2Z,5R)-5-[[(3S)-hept-1-en-3-yl]oxy-di(propan-2-yl)silyl]oxyhepta-2,6-dienoate

methyl (2Z,5R)-5-[[(3S)-hept-1-en-3-yl]oxy-di(propan-2-yl)silyl]oxyhepta-2,6-dienoate (PubChem CID 71739272) has the molecular formula C21H38O4Si and a molecular weight of 382.62 g/mol. Its IUPAC name is methyl (2Z,5R)-5-[[(3S)-hept-1-en-3-yl]oxy-di(propan-2-yl)silyl]oxyhepta-2,6-dienoate.

Molecular Properties

Compound Namemethyl (2Z,5R)-5-[[(3S)-hept-1-en-3-yl]oxy-di(propan-2-yl)silyl]oxyhepta-2,6-dienoate
PubChem CID71739272
Molecular FormulaC21H38O4Si
Molecular Weight382.62 g/mol
Exact Mass382.25
IUPAC Namemethyl (2Z,5R)-5-[[(3S)-hept-1-en-3-yl]oxy-di(propan-2-yl)silyl]oxyhepta-2,6-dienoate
SMILESC=C[C@H](CCCC)O[Si](O[C@@H](C=C)C/C=C\C(=O)OC)(C(C)C)C(C)C
InChIInChI=1S/C21H38O4Si/c1-9-12-14-19(10-2)24-26(17(4)5,18(6)7)25-20(11-3)15-13-16-21(22)23-8/h10-11,13,16-20H,2-3,9,12,14-15H2,1,4-8H3/b16-13-/t19-,20+/m1/s1
InChIKeyKTBJGKUSABPLCC-MLYXUHSOSA-N
XLogP5.70
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.62
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2Z,5R)-5-[[(3S)-hept-1-en-3-yl]oxy-di(propan-2-yl)silyl]oxyhepta-2,6-dienoate?
The IUPAC name of methyl (2Z,5R)-5-[[(3S)-hept-1-en-3-yl]oxy-di(propan-2-yl)silyl]oxyhepta-2,6-dienoate (CID 71739272) is methyl (2Z,5R)-5-[[(3S)-hept-1-en-3-yl]oxy-di(propan-2-yl)silyl]oxyhepta-2,6-dienoate.
What is the SMILES notation for methyl (2Z,5R)-5-[[(3S)-hept-1-en-3-yl]oxy-di(propan-2-yl)silyl]oxyhepta-2,6-dienoate?
The canonical SMILES for methyl (2Z,5R)-5-[[(3S)-hept-1-en-3-yl]oxy-di(propan-2-yl)silyl]oxyhepta-2,6-dienoate is C=C[C@H](CCCC)O[Si](O[C@@H](C=C)C/C=C\C(=O)OC)(C(C)C)C(C)C.
What is the InChIKey of methyl (2Z,5R)-5-[[(3S)-hept-1-en-3-yl]oxy-di(propan-2-yl)silyl]oxyhepta-2,6-dienoate?
The InChIKey is KTBJGKUSABPLCC-MLYXUHSOSA-N. The full InChI is InChI=1S/C21H38O4Si/c1-9-12-14-19(10-2)24-26(17(4)5,18(6)7)25-20(11-3)15-13-16-21(22)23-8/h10-11,13,16-20H,2-3,9,12,14-15H2,1,4-8H3/b16-13-/t19-,20+/m1/s1.
What are the key properties of methyl (2Z,5R)-5-[[(3S)-hept-1-en-3-yl]oxy-di(propan-2-yl)silyl]oxyhepta-2,6-dienoate?
methyl (2Z,5R)-5-[[(3S)-hept-1-en-3-yl]oxy-di(propan-2-yl)silyl]oxyhepta-2,6-dienoate has a molecular weight of 382.62 g/mol, XLogP of 5.70, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z,5R)-5-[[(3S)-hept-1-en-3-yl]oxy-di(propan-2-yl)silyl]oxyhepta-2,6-dienoate is sourced from PubChem (CID 71739272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).