(E)-2-[(E)-but-1-enyl]-3-(triethylsilyloxymethyl)hept-4-enoic acid

C18H34O3Si — CID 139691181

IUPAC(E)-2-[(E)-but-1-enyl]-3-(triethylsilyloxymethyl)hept-4-enoic acid
SMILESCC/C=C/C(CO[Si](CC)(CC)CC)C(/C=C/CC)C(=O)O
InChIInChI=1S/C18H34O3Si/c1-6-11-13-16(17(18(19)20)14-12-7-2)15-21-22(8-3,9-4)10-5/h11-14,16-17H,6-10,15H2,1-5H3,(H,19,20)/b13-11+,14-12+
InChIKeyQDAHTUMHVCNXCP-PHEQNACWSA-N
MW326.55 g/mol
LogP5.26
Rot. Bonds12

About (E)-2-[(E)-but-1-enyl]-3-(triethylsilyloxymethyl)hept-4-enoic acid

(E)-2-[(E)-but-1-enyl]-3-(triethylsilyloxymethyl)hept-4-enoic acid (PubChem CID 139691181) has the molecular formula C18H34O3Si and a molecular weight of 326.55 g/mol. Its IUPAC name is (E)-2-[(E)-but-1-enyl]-3-(triethylsilyloxymethyl)hept-4-enoic acid.

Molecular Properties

Compound Name(E)-2-[(E)-but-1-enyl]-3-(triethylsilyloxymethyl)hept-4-enoic acid
PubChem CID139691181
Molecular FormulaC18H34O3Si
Molecular Weight326.55 g/mol
Exact Mass326.23
IUPAC Name(E)-2-[(E)-but-1-enyl]-3-(triethylsilyloxymethyl)hept-4-enoic acid
SMILESCC/C=C/C(CO[Si](CC)(CC)CC)C(/C=C/CC)C(=O)O
InChIInChI=1S/C18H34O3Si/c1-6-11-13-16(17(18(19)20)14-12-7-2)15-21-22(8-3,9-4)10-5/h11-14,16-17H,6-10,15H2,1-5H3,(H,19,20)/b13-11+,14-12+
InChIKeyQDAHTUMHVCNXCP-PHEQNACWSA-N
XLogP5.26
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.55
LogP ≤ 55.26
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-(triethylsilyloxymethyl)hept-4-enoic acid?
The IUPAC name of (E)-2-[(E)-but-1-enyl]-3-(triethylsilyloxymethyl)hept-4-enoic acid (CID 139691181) is (E)-2-[(E)-but-1-enyl]-3-(triethylsilyloxymethyl)hept-4-enoic acid.
What is the SMILES notation for (E)-2-[(E)-but-1-enyl]-3-(triethylsilyloxymethyl)hept-4-enoic acid?
The canonical SMILES for (E)-2-[(E)-but-1-enyl]-3-(triethylsilyloxymethyl)hept-4-enoic acid is CC/C=C/C(CO[Si](CC)(CC)CC)C(/C=C/CC)C(=O)O.
What is the InChIKey of (E)-2-[(E)-but-1-enyl]-3-(triethylsilyloxymethyl)hept-4-enoic acid?
The InChIKey is QDAHTUMHVCNXCP-PHEQNACWSA-N. The full InChI is InChI=1S/C18H34O3Si/c1-6-11-13-16(17(18(19)20)14-12-7-2)15-21-22(8-3,9-4)10-5/h11-14,16-17H,6-10,15H2,1-5H3,(H,19,20)/b13-11+,14-12+.
What are the key properties of (E)-2-[(E)-but-1-enyl]-3-(triethylsilyloxymethyl)hept-4-enoic acid?
(E)-2-[(E)-but-1-enyl]-3-(triethylsilyloxymethyl)hept-4-enoic acid has a molecular weight of 326.55 g/mol, XLogP of 5.26, 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-(triethylsilyloxymethyl)hept-4-enoic acid is sourced from PubChem (CID 139691181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).