(Z)-5-[4-[2-[3,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]ethyl]thiophen-2-yl]hept-4-enoic acid

C33H54O4SSi2 — CID 20636338

IUPAC(Z)-5-[4-[2-[3,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]ethyl]thiophen-2-yl]hept-4-enoic acid
SMILESCC/C(=C/CCC(=O)O)c1cc(CCc2ccc(CO[Si](C)(C)C(C)(C)C)c(CO[Si](C)(C)C(C)(C)C)c2)cs1
InChIInChI=1S/C33H54O4SSi2/c1-12-27(14-13-15-31(34)35)30-21-26(24-38-30)17-16-25-18-19-28(22-36-39(8,9)32(2,3)4)29(20-25)23-37-40(10,11)33(5,6)7/h14,18-21,24H,12-13,15-17,22-23H2,1-11H3,(H,34,35)/b27-14-
InChIKeyFDEZCDLJMLZYML-VYYCAZPPSA-N
MW603.03 g/mol
LogP10.24
Rot. Bonds14

About (Z)-5-[4-[2-[3,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]ethyl]thiophen-2-yl]hept-4-enoic acid

(Z)-5-[4-[2-[3,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]ethyl]thiophen-2-yl]hept-4-enoic acid (PubChem CID 20636338) has the molecular formula C33H54O4SSi2 and a molecular weight of 603.03 g/mol. Its IUPAC name is (Z)-5-[4-[2-[3,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]ethyl]thiophen-2-yl]hept-4-enoic acid.

Molecular Properties

Compound Name(Z)-5-[4-[2-[3,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]ethyl]thiophen-2-yl]hept-4-enoic acid
PubChem CID20636338
Molecular FormulaC33H54O4SSi2
Molecular Weight603.03 g/mol
Exact Mass602.33
IUPAC Name(Z)-5-[4-[2-[3,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]ethyl]thiophen-2-yl]hept-4-enoic acid
SMILESCC/C(=C/CCC(=O)O)c1cc(CCc2ccc(CO[Si](C)(C)C(C)(C)C)c(CO[Si](C)(C)C(C)(C)C)c2)cs1
InChIInChI=1S/C33H54O4SSi2/c1-12-27(14-13-15-31(34)35)30-21-26(24-38-30)17-16-25-18-19-28(22-36-39(8,9)32(2,3)4)29(20-25)23-37-40(10,11)33(5,6)7/h14,18-21,24H,12-13,15-17,22-23H2,1-11H3,(H,34,35)/b27-14-
InChIKeyFDEZCDLJMLZYML-VYYCAZPPSA-N
XLogP10.24
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.03
LogP ≤ 510.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-5-[4-[2-[3,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]ethyl]thiophen-2-yl]hept-4-enoic acid?
The IUPAC name of (Z)-5-[4-[2-[3,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]ethyl]thiophen-2-yl]hept-4-enoic acid (CID 20636338) is (Z)-5-[4-[2-[3,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]ethyl]thiophen-2-yl]hept-4-enoic acid.
What is the SMILES notation for (Z)-5-[4-[2-[3,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]ethyl]thiophen-2-yl]hept-4-enoic acid?
The canonical SMILES for (Z)-5-[4-[2-[3,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]ethyl]thiophen-2-yl]hept-4-enoic acid is CC/C(=C/CCC(=O)O)c1cc(CCc2ccc(CO[Si](C)(C)C(C)(C)C)c(CO[Si](C)(C)C(C)(C)C)c2)cs1.
What is the InChIKey of (Z)-5-[4-[2-[3,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]ethyl]thiophen-2-yl]hept-4-enoic acid?
The InChIKey is FDEZCDLJMLZYML-VYYCAZPPSA-N. The full InChI is InChI=1S/C33H54O4SSi2/c1-12-27(14-13-15-31(34)35)30-21-26(24-38-30)17-16-25-18-19-28(22-36-39(8,9)32(2,3)4)29(20-25)23-37-40(10,11)33(5,6)7/h14,18-21,24H,12-13,15-17,22-23H2,1-11H3,(H,34,35)/b27-14-.
What are the key properties of (Z)-5-[4-[2-[3,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]ethyl]thiophen-2-yl]hept-4-enoic acid?
(Z)-5-[4-[2-[3,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]ethyl]thiophen-2-yl]hept-4-enoic acid has a molecular weight of 603.03 g/mol, XLogP of 10.24, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-5-[4-[2-[3,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]ethyl]thiophen-2-yl]hept-4-enoic acid is sourced from PubChem (CID 20636338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).