CID 46197734

C35H60O3Si — CID 46197734

IUPAC—
SMILESC#C[C@@H]1O[C@H](CC[C@H](C)/C=C(\C)C[C@@H](C)C[C@H](C)C(=C)CO[C]C(=C)C)[C@H](C)[C@H](O[Si](CC)(CC)CC)[C@H]1C
InChIInChI=1S/C35H60O3Si/c1-14-33-31(12)35(38-39(15-2,16-3)17-4)32(13)34(37-33)19-18-26(7)20-27(8)21-28(9)22-29(10)30(11)24-36-23-25(5)6/h1,20,26,28-29,31-35H,5,11,15-19,21-22,24H2,2-4,6-10,12-13H3/b27-20+/t26-,28+,29-,31-,32-,33-,34+,35+/m0/s1
InChIKeyNXOXLRCEFSLJOX-HRHTUXKOSA-N
MW556.95 g/mol
LogP9.65
Rot. Bonds18

About CID 46197734

CID 46197734 (PubChem CID 46197734) has the molecular formula C35H60O3Si and a molecular weight of 556.95 g/mol.

Molecular Properties

Compound NameCID 46197734
PubChem CID46197734
Molecular FormulaC35H60O3Si
Molecular Weight556.95 g/mol
Exact Mass556.43
IUPAC Name—
SMILESC#C[C@@H]1O[C@H](CC[C@H](C)/C=C(\C)C[C@@H](C)C[C@H](C)C(=C)CO[C]C(=C)C)[C@H](C)[C@H](O[Si](CC)(CC)CC)[C@H]1C
InChIInChI=1S/C35H60O3Si/c1-14-33-31(12)35(38-39(15-2,16-3)17-4)32(13)34(37-33)19-18-26(7)20-27(8)21-28(9)22-29(10)30(11)24-36-23-25(5)6/h1,20,26,28-29,31-35H,5,11,15-19,21-22,24H2,2-4,6-10,12-13H3/b27-20+/t26-,28+,29-,31-,32-,33-,34+,35+/m0/s1
InChIKeyNXOXLRCEFSLJOX-HRHTUXKOSA-N
XLogP9.65
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.95
LogP ≤ 59.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 46197734?
The IUPAC name of CID 46197734 (CID 46197734) is not available.
What is the SMILES notation for CID 46197734?
The canonical SMILES for CID 46197734 is C#C[C@@H]1O[C@H](CC[C@H](C)/C=C(\C)C[C@@H](C)C[C@H](C)C(=C)CO[C]C(=C)C)[C@H](C)[C@H](O[Si](CC)(CC)CC)[C@H]1C.
What is the InChIKey of CID 46197734?
The InChIKey is NXOXLRCEFSLJOX-HRHTUXKOSA-N. The full InChI is InChI=1S/C35H60O3Si/c1-14-33-31(12)35(38-39(15-2,16-3)17-4)32(13)34(37-33)19-18-26(7)20-27(8)21-28(9)22-29(10)30(11)24-36-23-25(5)6/h1,20,26,28-29,31-35H,5,11,15-19,21-22,24H2,2-4,6-10,12-13H3/b27-20+/t26-,28+,29-,31-,32-,33-,34+,35+/m0/s1.
What are the key properties of CID 46197734?
CID 46197734 has a molecular weight of 556.95 g/mol, XLogP of 9.65, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 46197734 is sourced from PubChem (CID 46197734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).