(E)-2-[(E)-but-1-enyl]-3-[tri(propan-2-yl)silyloxymethyl]hept-4-enoic acid

C21H40O3Si — CID 139691189

IUPAC(E)-2-[(E)-but-1-enyl]-3-[tri(propan-2-yl)silyloxymethyl]hept-4-enoic acid
SMILESCC/C=C/C(CO[Si](C(C)C)(C(C)C)C(C)C)C(/C=C/CC)C(=O)O
InChIInChI=1S/C21H40O3Si/c1-9-11-13-19(20(21(22)23)14-12-10-2)15-24-25(16(3)4,17(5)6)18(7)8/h11-14,16-20H,9-10,15H2,1-8H3,(H,22,23)/b13-11+,14-12+
InChIKeyZSIVNONTQXHBQX-PHEQNACWSA-N
MW368.63 g/mol
LogP6.43
Rot. Bonds12

About (E)-2-[(E)-but-1-enyl]-3-[tri(propan-2-yl)silyloxymethyl]hept-4-enoic acid

(E)-2-[(E)-but-1-enyl]-3-[tri(propan-2-yl)silyloxymethyl]hept-4-enoic acid (PubChem CID 139691189) has the molecular formula C21H40O3Si and a molecular weight of 368.63 g/mol. Its IUPAC name is (E)-2-[(E)-but-1-enyl]-3-[tri(propan-2-yl)silyloxymethyl]hept-4-enoic acid.

Molecular Properties

Compound Name(E)-2-[(E)-but-1-enyl]-3-[tri(propan-2-yl)silyloxymethyl]hept-4-enoic acid
PubChem CID139691189
Molecular FormulaC21H40O3Si
Molecular Weight368.63 g/mol
Exact Mass368.27
IUPAC Name(E)-2-[(E)-but-1-enyl]-3-[tri(propan-2-yl)silyloxymethyl]hept-4-enoic acid
SMILESCC/C=C/C(CO[Si](C(C)C)(C(C)C)C(C)C)C(/C=C/CC)C(=O)O
InChIInChI=1S/C21H40O3Si/c1-9-11-13-19(20(21(22)23)14-12-10-2)15-24-25(16(3)4,17(5)6)18(7)8/h11-14,16-20H,9-10,15H2,1-8H3,(H,22,23)/b13-11+,14-12+
InChIKeyZSIVNONTQXHBQX-PHEQNACWSA-N
XLogP6.43
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.63
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 (E)-2-[(E)-but-1-enyl]-3-[tri(propan-2-yl)silyloxymethyl]hept-4-enoic acid?
The IUPAC name of (E)-2-[(E)-but-1-enyl]-3-[tri(propan-2-yl)silyloxymethyl]hept-4-enoic acid (CID 139691189) is (E)-2-[(E)-but-1-enyl]-3-[tri(propan-2-yl)silyloxymethyl]hept-4-enoic acid.
What is the SMILES notation for (E)-2-[(E)-but-1-enyl]-3-[tri(propan-2-yl)silyloxymethyl]hept-4-enoic acid?
The canonical SMILES for (E)-2-[(E)-but-1-enyl]-3-[tri(propan-2-yl)silyloxymethyl]hept-4-enoic acid is CC/C=C/C(CO[Si](C(C)C)(C(C)C)C(C)C)C(/C=C/CC)C(=O)O.
What is the InChIKey of (E)-2-[(E)-but-1-enyl]-3-[tri(propan-2-yl)silyloxymethyl]hept-4-enoic acid?
The InChIKey is ZSIVNONTQXHBQX-PHEQNACWSA-N. The full InChI is InChI=1S/C21H40O3Si/c1-9-11-13-19(20(21(22)23)14-12-10-2)15-24-25(16(3)4,17(5)6)18(7)8/h11-14,16-20H,9-10,15H2,1-8H3,(H,22,23)/b13-11+,14-12+.
What are the key properties of (E)-2-[(E)-but-1-enyl]-3-[tri(propan-2-yl)silyloxymethyl]hept-4-enoic acid?
(E)-2-[(E)-but-1-enyl]-3-[tri(propan-2-yl)silyloxymethyl]hept-4-enoic acid has a molecular weight of 368.63 g/mol, XLogP of 6.43, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[(E)-but-1-enyl]-3-[tri(propan-2-yl)silyloxymethyl]hept-4-enoic acid is sourced from PubChem (CID 139691189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).