(E)-2-[(E)-but-1-enyl]-3-[[tert-butyl(dimethyl)silyl]oxymethyl]hept-4-enoic acid

C18H34O3Si — CID 11099463

IUPAC(E)-2-[(E)-but-1-enyl]-3-[[tert-butyl(dimethyl)silyl]oxymethyl]hept-4-enoic acid
SMILESCC/C=C/C(CO[Si](C)(C)C(C)(C)C)C(/C=C/CC)C(=O)O
InChIInChI=1S/C18H34O3Si/c1-8-10-12-15(16(17(19)20)13-11-9-2)14-21-22(6,7)18(3,4)5/h10-13,15-16H,8-9,14H2,1-7H3,(H,19,20)/b12-10+,13-11+
InChIKeyGCLVOXAPJCRGJL-DCIPZJNNSA-N
MW326.55 g/mol
LogP5.26
Rot. Bonds9

About (E)-2-[(E)-but-1-enyl]-3-[[tert-butyl(dimethyl)silyl]oxymethyl]hept-4-enoic acid

(E)-2-[(E)-but-1-enyl]-3-[[tert-butyl(dimethyl)silyl]oxymethyl]hept-4-enoic acid (PubChem CID 11099463) 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-[[tert-butyl(dimethyl)silyl]oxymethyl]hept-4-enoic acid.

Molecular Properties

Compound Name(E)-2-[(E)-but-1-enyl]-3-[[tert-butyl(dimethyl)silyl]oxymethyl]hept-4-enoic acid
PubChem CID11099463
Molecular FormulaC18H34O3Si
Molecular Weight326.55 g/mol
Exact Mass326.23
IUPAC Name(E)-2-[(E)-but-1-enyl]-3-[[tert-butyl(dimethyl)silyl]oxymethyl]hept-4-enoic acid
SMILESCC/C=C/C(CO[Si](C)(C)C(C)(C)C)C(/C=C/CC)C(=O)O
InChIInChI=1S/C18H34O3Si/c1-8-10-12-15(16(17(19)20)13-11-9-2)14-21-22(6,7)18(3,4)5/h10-13,15-16H,8-9,14H2,1-7H3,(H,19,20)/b12-10+,13-11+
InChIKeyGCLVOXAPJCRGJL-DCIPZJNNSA-N
XLogP5.26
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
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-[[tert-butyl(dimethyl)silyl]oxymethyl]hept-4-enoic acid?
The IUPAC name of (E)-2-[(E)-but-1-enyl]-3-[[tert-butyl(dimethyl)silyl]oxymethyl]hept-4-enoic acid (CID 11099463) is (E)-2-[(E)-but-1-enyl]-3-[[tert-butyl(dimethyl)silyl]oxymethyl]hept-4-enoic acid.
What is the SMILES notation for (E)-2-[(E)-but-1-enyl]-3-[[tert-butyl(dimethyl)silyl]oxymethyl]hept-4-enoic acid?
The canonical SMILES for (E)-2-[(E)-but-1-enyl]-3-[[tert-butyl(dimethyl)silyl]oxymethyl]hept-4-enoic acid is CC/C=C/C(CO[Si](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-[[tert-butyl(dimethyl)silyl]oxymethyl]hept-4-enoic acid?
The InChIKey is GCLVOXAPJCRGJL-DCIPZJNNSA-N. The full InChI is InChI=1S/C18H34O3Si/c1-8-10-12-15(16(17(19)20)13-11-9-2)14-21-22(6,7)18(3,4)5/h10-13,15-16H,8-9,14H2,1-7H3,(H,19,20)/b12-10+,13-11+.
What are the key properties of (E)-2-[(E)-but-1-enyl]-3-[[tert-butyl(dimethyl)silyl]oxymethyl]hept-4-enoic acid?
(E)-2-[(E)-but-1-enyl]-3-[[tert-butyl(dimethyl)silyl]oxymethyl]hept-4-enoic acid has a molecular weight of 326.55 g/mol, XLogP of 5.26, 9 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-[[tert-butyl(dimethyl)silyl]oxymethyl]hept-4-enoic acid is sourced from PubChem (CID 11099463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).