cis-(1R,2R)-2-[(E)-6-ethoxy-6-oxo-5-(trimethylsilylmethyl)hex-4-enyl]cyclopentane-1-carboxylic acid

C18H32O4Si — CID 101088677

IUPACcis-(1R,2R)-2-[(E)-6-ethoxy-6-oxo-5-(trimethylsilylmethyl)hex-4-enyl]cyclopentane-1-carboxylic acid
SMILESCCOC(=O)/C(=C\CCC[C@@H]1CCC[C@H]1C(=O)O)C[Si](C)(C)C
InChIInChI=1S/C18H32O4Si/c1-5-22-18(21)15(13-23(2,3)4)10-7-6-9-14-11-8-12-16(14)17(19)20/h10,14,16H,5-9,11-13H2,1-4H3,(H,19,20)/b15-10-/t14-,16-/m1/s1
InChIKeyZKCVNRVNWRFGAW-LQWWUDNOSA-N
MW340.54 g/mol
LogP4.49
Rot. Bonds9

About cis-(1R,2R)-2-[(E)-6-ethoxy-6-oxo-5-(trimethylsilylmethyl)hex-4-enyl]cyclopentane-1-carboxylic acid

cis-(1R,2R)-2-[(E)-6-ethoxy-6-oxo-5-(trimethylsilylmethyl)hex-4-enyl]cyclopentane-1-carboxylic acid (PubChem CID 101088677) has the molecular formula C18H32O4Si and a molecular weight of 340.54 g/mol. Its IUPAC name is cis-(1R,2R)-2-[(E)-6-ethoxy-6-oxo-5-(trimethylsilylmethyl)hex-4-enyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,2R)-2-[(E)-6-ethoxy-6-oxo-5-(trimethylsilylmethyl)hex-4-enyl]cyclopentane-1-carboxylic acid
PubChem CID101088677
Molecular FormulaC18H32O4Si
Molecular Weight340.54 g/mol
Exact Mass340.21
IUPAC Namecis-(1R,2R)-2-[(E)-6-ethoxy-6-oxo-5-(trimethylsilylmethyl)hex-4-enyl]cyclopentane-1-carboxylic acid
SMILESCCOC(=O)/C(=C\CCC[C@@H]1CCC[C@H]1C(=O)O)C[Si](C)(C)C
InChIInChI=1S/C18H32O4Si/c1-5-22-18(21)15(13-23(2,3)4)10-7-6-9-14-11-8-12-16(14)17(19)20/h10,14,16H,5-9,11-13H2,1-4H3,(H,19,20)/b15-10-/t14-,16-/m1/s1
InChIKeyZKCVNRVNWRFGAW-LQWWUDNOSA-N
XLogP4.49
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.54
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'}

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,2R)-2-[(E)-6-ethoxy-6-oxo-5-(trimethylsilylmethyl)hex-4-enyl]cyclopentane-1-carboxylic acid?
The IUPAC name of cis-(1R,2R)-2-[(E)-6-ethoxy-6-oxo-5-(trimethylsilylmethyl)hex-4-enyl]cyclopentane-1-carboxylic acid (CID 101088677) is cis-(1R,2R)-2-[(E)-6-ethoxy-6-oxo-5-(trimethylsilylmethyl)hex-4-enyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,2R)-2-[(E)-6-ethoxy-6-oxo-5-(trimethylsilylmethyl)hex-4-enyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for cis-(1R,2R)-2-[(E)-6-ethoxy-6-oxo-5-(trimethylsilylmethyl)hex-4-enyl]cyclopentane-1-carboxylic acid is CCOC(=O)/C(=C\CCC[C@@H]1CCC[C@H]1C(=O)O)C[Si](C)(C)C.
What is the InChIKey of cis-(1R,2R)-2-[(E)-6-ethoxy-6-oxo-5-(trimethylsilylmethyl)hex-4-enyl]cyclopentane-1-carboxylic acid?
The InChIKey is ZKCVNRVNWRFGAW-LQWWUDNOSA-N. The full InChI is InChI=1S/C18H32O4Si/c1-5-22-18(21)15(13-23(2,3)4)10-7-6-9-14-11-8-12-16(14)17(19)20/h10,14,16H,5-9,11-13H2,1-4H3,(H,19,20)/b15-10-/t14-,16-/m1/s1.
What are the key properties of cis-(1R,2R)-2-[(E)-6-ethoxy-6-oxo-5-(trimethylsilylmethyl)hex-4-enyl]cyclopentane-1-carboxylic acid?
cis-(1R,2R)-2-[(E)-6-ethoxy-6-oxo-5-(trimethylsilylmethyl)hex-4-enyl]cyclopentane-1-carboxylic acid has a molecular weight of 340.54 g/mol, XLogP of 4.49, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2R)-2-[(E)-6-ethoxy-6-oxo-5-(trimethylsilylmethyl)hex-4-enyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 101088677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).