ethyl (5E,9E,13Z,17Z)-13-fluoro-5,9,14-trimethyl-2-propan-2-ylidene-19-trimethylsilylnonadeca-5,9,13,17-tetraenoate

C30H51FO2Si — CID 10672715

IUPACethyl (5E,9E,13Z,17Z)-13-fluoro-5,9,14-trimethyl-2-propan-2-ylidene-19-trimethylsilylnonadeca-5,9,13,17-tetraenoate
SMILESCCOC(=O)C(CC/C(C)=C/CC/C(C)=C/CC/C(F)=C(\C)CC/C=C\C[Si](C)(C)C)=C(C)C
InChIInChI=1S/C30H51FO2Si/c1-10-33-30(32)28(24(2)3)22-21-26(5)17-14-16-25(4)18-15-20-29(31)27(6)19-12-11-13-23-34(7,8)9/h11,13,17-18H,10,12,14-16,19-23H2,1-9H3/b13-11-,25-18+,26-17+,29-27-
InChIKeyZMPJCSMWAYHETF-LWVGTZCGSA-N
MW490.82 g/mol
LogP10.04
Rot. Bonds16

About ethyl (5E,9E,13Z,17Z)-13-fluoro-5,9,14-trimethyl-2-propan-2-ylidene-19-trimethylsilylnonadeca-5,9,13,17-tetraenoate

ethyl (5E,9E,13Z,17Z)-13-fluoro-5,9,14-trimethyl-2-propan-2-ylidene-19-trimethylsilylnonadeca-5,9,13,17-tetraenoate (PubChem CID 10672715) has the molecular formula C30H51FO2Si and a molecular weight of 490.82 g/mol. Its IUPAC name is ethyl (5E,9E,13Z,17Z)-13-fluoro-5,9,14-trimethyl-2-propan-2-ylidene-19-trimethylsilylnonadeca-5,9,13,17-tetraenoate.

Molecular Properties

Compound Nameethyl (5E,9E,13Z,17Z)-13-fluoro-5,9,14-trimethyl-2-propan-2-ylidene-19-trimethylsilylnonadeca-5,9,13,17-tetraenoate
PubChem CID10672715
Molecular FormulaC30H51FO2Si
Molecular Weight490.82 g/mol
Exact Mass490.36
IUPAC Nameethyl (5E,9E,13Z,17Z)-13-fluoro-5,9,14-trimethyl-2-propan-2-ylidene-19-trimethylsilylnonadeca-5,9,13,17-tetraenoate
SMILESCCOC(=O)C(CC/C(C)=C/CC/C(C)=C/CC/C(F)=C(\C)CC/C=C\C[Si](C)(C)C)=C(C)C
InChIInChI=1S/C30H51FO2Si/c1-10-33-30(32)28(24(2)3)22-21-26(5)17-14-16-25(4)18-15-20-29(31)27(6)19-12-11-13-23-34(7,8)9/h11,13,17-18H,10,12,14-16,19-23H2,1-9H3/b13-11-,25-18+,26-17+,29-27-
InChIKeyZMPJCSMWAYHETF-LWVGTZCGSA-N
XLogP10.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.82
LogP ≤ 510.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 ethyl (5E,9E,13Z,17Z)-13-fluoro-5,9,14-trimethyl-2-propan-2-ylidene-19-trimethylsilylnonadeca-5,9,13,17-tetraenoate?
The IUPAC name of ethyl (5E,9E,13Z,17Z)-13-fluoro-5,9,14-trimethyl-2-propan-2-ylidene-19-trimethylsilylnonadeca-5,9,13,17-tetraenoate (CID 10672715) is ethyl (5E,9E,13Z,17Z)-13-fluoro-5,9,14-trimethyl-2-propan-2-ylidene-19-trimethylsilylnonadeca-5,9,13,17-tetraenoate.
What is the SMILES notation for ethyl (5E,9E,13Z,17Z)-13-fluoro-5,9,14-trimethyl-2-propan-2-ylidene-19-trimethylsilylnonadeca-5,9,13,17-tetraenoate?
The canonical SMILES for ethyl (5E,9E,13Z,17Z)-13-fluoro-5,9,14-trimethyl-2-propan-2-ylidene-19-trimethylsilylnonadeca-5,9,13,17-tetraenoate is CCOC(=O)C(CC/C(C)=C/CC/C(C)=C/CC/C(F)=C(\C)CC/C=C\C[Si](C)(C)C)=C(C)C.
What is the InChIKey of ethyl (5E,9E,13Z,17Z)-13-fluoro-5,9,14-trimethyl-2-propan-2-ylidene-19-trimethylsilylnonadeca-5,9,13,17-tetraenoate?
The InChIKey is ZMPJCSMWAYHETF-LWVGTZCGSA-N. The full InChI is InChI=1S/C30H51FO2Si/c1-10-33-30(32)28(24(2)3)22-21-26(5)17-14-16-25(4)18-15-20-29(31)27(6)19-12-11-13-23-34(7,8)9/h11,13,17-18H,10,12,14-16,19-23H2,1-9H3/b13-11-,25-18+,26-17+,29-27-.
What are the key properties of ethyl (5E,9E,13Z,17Z)-13-fluoro-5,9,14-trimethyl-2-propan-2-ylidene-19-trimethylsilylnonadeca-5,9,13,17-tetraenoate?
ethyl (5E,9E,13Z,17Z)-13-fluoro-5,9,14-trimethyl-2-propan-2-ylidene-19-trimethylsilylnonadeca-5,9,13,17-tetraenoate has a molecular weight of 490.82 g/mol, XLogP of 10.04, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5E,9E,13Z,17Z)-13-fluoro-5,9,14-trimethyl-2-propan-2-ylidene-19-trimethylsilylnonadeca-5,9,13,17-tetraenoate is sourced from PubChem (CID 10672715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).