[(1S,2R,3R,4R)-2-[(Z)-hept-2-enyl]-4-methyl-3-(3-methylbut-1-enyl)cyclopentyl]oxy-trimethylsilane

C21H40OSi — CID 162282276

IUPAC[(1S,2R,3R,4R)-2-[(Z)-hept-2-enyl]-4-methyl-3-(3-methylbut-1-enyl)cyclopentyl]oxy-trimethylsilane
SMILESCCCC/C=C\C[C@@H]1[C@@H](C=CC(C)C)[C@H](C)C[C@@H]1O[Si](C)(C)C
InChIInChI=1S/C21H40OSi/c1-8-9-10-11-12-13-20-19(15-14-17(2)3)18(4)16-21(20)22-23(5,6)7/h11-12,14-15,17-21H,8-10,13,16H2,1-7H3/b12-11-,15-14?/t18-,19+,20-,21+/m1/s1
InChIKeyDDAOXVIRMXKMNC-DUZZLHCNSA-N
MW336.64 g/mol
LogP6.83
Rot. Bonds9

About [(1S,2R,3R,4R)-2-[(Z)-hept-2-enyl]-4-methyl-3-(3-methylbut-1-enyl)cyclopentyl]oxy-trimethylsilane

[(1S,2R,3R,4R)-2-[(Z)-hept-2-enyl]-4-methyl-3-(3-methylbut-1-enyl)cyclopentyl]oxy-trimethylsilane (PubChem CID 162282276) has the molecular formula C21H40OSi and a molecular weight of 336.64 g/mol. Its IUPAC name is [(1S,2R,3R,4R)-2-[(Z)-hept-2-enyl]-4-methyl-3-(3-methylbut-1-enyl)cyclopentyl]oxy-trimethylsilane.

Molecular Properties

Compound Name[(1S,2R,3R,4R)-2-[(Z)-hept-2-enyl]-4-methyl-3-(3-methylbut-1-enyl)cyclopentyl]oxy-trimethylsilane
PubChem CID162282276
Molecular FormulaC21H40OSi
Molecular Weight336.64 g/mol
Exact Mass336.28
IUPAC Name[(1S,2R,3R,4R)-2-[(Z)-hept-2-enyl]-4-methyl-3-(3-methylbut-1-enyl)cyclopentyl]oxy-trimethylsilane
SMILESCCCC/C=C\C[C@@H]1[C@@H](C=CC(C)C)[C@H](C)C[C@@H]1O[Si](C)(C)C
InChIInChI=1S/C21H40OSi/c1-8-9-10-11-12-13-20-19(15-14-17(2)3)18(4)16-21(20)22-23(5,6)7/h11-12,14-15,17-21H,8-10,13,16H2,1-7H3/b12-11-,15-14?/t18-,19+,20-,21+/m1/s1
InChIKeyDDAOXVIRMXKMNC-DUZZLHCNSA-N
XLogP6.83
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.64
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3R,4R)-2-[(Z)-hept-2-enyl]-4-methyl-3-(3-methylbut-1-enyl)cyclopentyl]oxy-trimethylsilane?
The IUPAC name of [(1S,2R,3R,4R)-2-[(Z)-hept-2-enyl]-4-methyl-3-(3-methylbut-1-enyl)cyclopentyl]oxy-trimethylsilane (CID 162282276) is [(1S,2R,3R,4R)-2-[(Z)-hept-2-enyl]-4-methyl-3-(3-methylbut-1-enyl)cyclopentyl]oxy-trimethylsilane.
What is the SMILES notation for [(1S,2R,3R,4R)-2-[(Z)-hept-2-enyl]-4-methyl-3-(3-methylbut-1-enyl)cyclopentyl]oxy-trimethylsilane?
The canonical SMILES for [(1S,2R,3R,4R)-2-[(Z)-hept-2-enyl]-4-methyl-3-(3-methylbut-1-enyl)cyclopentyl]oxy-trimethylsilane is CCCC/C=C\C[C@@H]1[C@@H](C=CC(C)C)[C@H](C)C[C@@H]1O[Si](C)(C)C.
What is the InChIKey of [(1S,2R,3R,4R)-2-[(Z)-hept-2-enyl]-4-methyl-3-(3-methylbut-1-enyl)cyclopentyl]oxy-trimethylsilane?
The InChIKey is DDAOXVIRMXKMNC-DUZZLHCNSA-N. The full InChI is InChI=1S/C21H40OSi/c1-8-9-10-11-12-13-20-19(15-14-17(2)3)18(4)16-21(20)22-23(5,6)7/h11-12,14-15,17-21H,8-10,13,16H2,1-7H3/b12-11-,15-14?/t18-,19+,20-,21+/m1/s1.
What are the key properties of [(1S,2R,3R,4R)-2-[(Z)-hept-2-enyl]-4-methyl-3-(3-methylbut-1-enyl)cyclopentyl]oxy-trimethylsilane?
[(1S,2R,3R,4R)-2-[(Z)-hept-2-enyl]-4-methyl-3-(3-methylbut-1-enyl)cyclopentyl]oxy-trimethylsilane has a molecular weight of 336.64 g/mol, XLogP of 6.83, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3R,4R)-2-[(Z)-hept-2-enyl]-4-methyl-3-(3-methylbut-1-enyl)cyclopentyl]oxy-trimethylsilane is sourced from PubChem (CID 162282276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).