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

C18H34O3Si — CID 10860396

IUPAC(E,2R,3S)-2-[(E)-but-1-enyl]-3-[[tert-butyl(dimethyl)silyl]oxymethyl]hept-4-enoic acid
SMILESCC/C=C/C(C(=O)O)[C@H](/C=C/CC)CO[Si](C)(C)C(C)(C)C
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+/t15-,16?/m1/s1
InChIKeyGCLVOXAPJCRGJL-QQKLWCCKSA-N
MW326.55 g/mol
LogP5.26
Rot. Bonds9

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

(E,2R,3S)-2-[(E)-but-1-enyl]-3-[[tert-butyl(dimethyl)silyl]oxymethyl]hept-4-enoic acid (PubChem CID 10860396) has the molecular formula C18H34O3Si and a molecular weight of 326.55 g/mol. Its IUPAC name is (E,2R,3S)-2-[(E)-but-1-enyl]-3-[[tert-butyl(dimethyl)silyl]oxymethyl]hept-4-enoic acid.

Molecular Properties

Compound Name(E,2R,3S)-2-[(E)-but-1-enyl]-3-[[tert-butyl(dimethyl)silyl]oxymethyl]hept-4-enoic acid
PubChem CID10860396
Molecular FormulaC18H34O3Si
Molecular Weight326.55 g/mol
Exact Mass326.23
IUPAC Name(E,2R,3S)-2-[(E)-but-1-enyl]-3-[[tert-butyl(dimethyl)silyl]oxymethyl]hept-4-enoic acid
SMILESCC/C=C/C(C(=O)O)[C@H](/C=C/CC)CO[Si](C)(C)C(C)(C)C
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+/t15-,16?/m1/s1
InChIKeyGCLVOXAPJCRGJL-QQKLWCCKSA-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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Related Compounds

(4E,7Z)-3-[(Z)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]deca-4,7-dienoic acid
CID 134946257
(E,2S,6R)-7-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethylhept-4-enoic acid
CID 14035593
dipropyl (2R,3S)-2-ethenyl-3-[(E)-3-trimethylsilylprop-1-enyl]butanedioate
CID 134980063
(E)-2-[(E)-but-1-enyl]-3-[[tert-butyl(dimethyl)silyl]oxymethyl]hept-4-enoic acid
CID 11099463
(6R)-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-2,2-dimethylhept-4-enoic acid
CID 54380575
(E)-2-[(E)-but-1-enyl]-3-(triethylsilyloxymethyl)hept-4-enoic acid
CID 139691181
(E)-2-[(E)-but-1-enyl]-3-[tri(propan-2-yl)silyloxymethyl]hept-4-enoic acid
CID 139691189
Methyl 3-[tri(propan-2-yl)silyloxymethyl]pent-4-enoate
CID 174421106
ethyl (E,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]hex-4-enoate
CID 11000666
Cis-4-((2-(trimethylsilyl)ethoxy)carbonyl)cyclobut-2-enecarboxylic acid
CID 23255110
ethyl (E)-3-methyl-7-tri(propan-2-yl)silyloxyhept-4-enoate
CID 53260171
ethyl (E,3S)-3-methyl-7-tri(propan-2-yl)silyloxyhept-4-enoate
CID 57386466

Frequently Asked Questions

What is the IUPAC name of (E,2R,3S)-2-[(E)-but-1-enyl]-3-[[tert-butyl(dimethyl)silyl]oxymethyl]hept-4-enoic acid?
The IUPAC name of (E,2R,3S)-2-[(E)-but-1-enyl]-3-[[tert-butyl(dimethyl)silyl]oxymethyl]hept-4-enoic acid (CID 10860396) is (E,2R,3S)-2-[(E)-but-1-enyl]-3-[[tert-butyl(dimethyl)silyl]oxymethyl]hept-4-enoic acid.
What is the SMILES notation for (E,2R,3S)-2-[(E)-but-1-enyl]-3-[[tert-butyl(dimethyl)silyl]oxymethyl]hept-4-enoic acid?
The canonical SMILES for (E,2R,3S)-2-[(E)-but-1-enyl]-3-[[tert-butyl(dimethyl)silyl]oxymethyl]hept-4-enoic acid is CC/C=C/C(C(=O)O)[C@H](/C=C/CC)CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of (E,2R,3S)-2-[(E)-but-1-enyl]-3-[[tert-butyl(dimethyl)silyl]oxymethyl]hept-4-enoic acid?
The InChIKey is GCLVOXAPJCRGJL-QQKLWCCKSA-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+/t15-,16?/m1/s1.
What are the key properties of (E,2R,3S)-2-[(E)-but-1-enyl]-3-[[tert-butyl(dimethyl)silyl]oxymethyl]hept-4-enoic acid?
(E,2R,3S)-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,2R,3S)-2-[(E)-but-1-enyl]-3-[[tert-butyl(dimethyl)silyl]oxymethyl]hept-4-enoic acid is sourced from PubChem (CID 10860396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).