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

C17H32O3Si — CID 139693264

IUPAC(E)-2-[(E)-but-1-enyl]-3-[tert-butyl(dimethyl)silyl]oxyhept-4-enoic acid
SMILESCC/C=C/C(O[Si](C)(C)C(C)(C)C)C(/C=C/CC)C(=O)O
InChIInChI=1S/C17H32O3Si/c1-8-10-12-14(16(18)19)15(13-11-9-2)20-21(6,7)17(3,4)5/h10-15H,8-9H2,1-7H3,(H,18,19)/b12-10+,13-11+
InChIKeyRISCCYWSVKDXET-DCIPZJNNSA-N
MW312.53 g/mol
LogP5.01
Rot. Bonds8

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

(E)-2-[(E)-but-1-enyl]-3-[tert-butyl(dimethyl)silyl]oxyhept-4-enoic acid (PubChem CID 139693264) has the molecular formula C17H32O3Si and a molecular weight of 312.53 g/mol. Its IUPAC name is (E)-2-[(E)-but-1-enyl]-3-[tert-butyl(dimethyl)silyl]oxyhept-4-enoic acid.

Molecular Properties

Compound Name(E)-2-[(E)-but-1-enyl]-3-[tert-butyl(dimethyl)silyl]oxyhept-4-enoic acid
PubChem CID139693264
Molecular FormulaC17H32O3Si
Molecular Weight312.53 g/mol
Exact Mass312.21
IUPAC Name(E)-2-[(E)-but-1-enyl]-3-[tert-butyl(dimethyl)silyl]oxyhept-4-enoic acid
SMILESCC/C=C/C(O[Si](C)(C)C(C)(C)C)C(/C=C/CC)C(=O)O
InChIInChI=1S/C17H32O3Si/c1-8-10-12-14(16(18)19)15(13-11-9-2)20-21(6,7)17(3,4)5/h10-15H,8-9H2,1-7H3,(H,18,19)/b12-10+,13-11+
InChIKeyRISCCYWSVKDXET-DCIPZJNNSA-N
XLogP5.01
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.53
LogP ≤ 55.01
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
(3E,5R,6R,7Z,9Z)-5-[tert-butyl(dimethyl)silyl]oxy-3,6,8,10-tetramethyldodeca-3,7,9,11-tetraenoic acid
CID 134841708
(E,2R,3S)-3-hydroxy-2-[(1S)-1-trimethylsilylethyl]hex-4-enoic acid
CID 134887340
methyl (2S,3R,4E,6Z,8Z,10S,11S,12E)-11,14-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-2,6,8,10,13-pentamethyltetradeca-4,6,8,12-tetraenoate
CID 135036220
methyl (1R,2Z,6Z,8R)-8-trimethylsilyloxycycloocta-2,6-diene-1-carboxylate
CID 139250253
methyl (E)-5-[tert-butyl(dimethyl)silyl]oxy-2-ethylhex-3-enoate
CID 139263493
(E,2S,3R)-3-hydroxy-2-[(1R)-1-trimethylsilylethyl]hex-4-enoic acid
CID 10513667
(E)-3-tri(propan-2-yl)silyloxydec-5-enoic acid
CID 10545282
(Z)-3-tri(propan-2-yl)silyloxydec-5-enoic acid
CID 10783538
methyl (E,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylhex-4-enoate
CID 101611852
CID 18709864
CID 18709864
(4E,8E)-3-[tert-butyl(dimethyl)silyl]oxy-5,9,13-trimethyltetradeca-4,8,12-trienoic acid
CID 19705947

Frequently Asked Questions

What is the IUPAC name of (E)-2-[(E)-but-1-enyl]-3-[tert-butyl(dimethyl)silyl]oxyhept-4-enoic acid?
The IUPAC name of (E)-2-[(E)-but-1-enyl]-3-[tert-butyl(dimethyl)silyl]oxyhept-4-enoic acid (CID 139693264) is (E)-2-[(E)-but-1-enyl]-3-[tert-butyl(dimethyl)silyl]oxyhept-4-enoic acid.
What is the SMILES notation for (E)-2-[(E)-but-1-enyl]-3-[tert-butyl(dimethyl)silyl]oxyhept-4-enoic acid?
The canonical SMILES for (E)-2-[(E)-but-1-enyl]-3-[tert-butyl(dimethyl)silyl]oxyhept-4-enoic acid is CC/C=C/C(O[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]oxyhept-4-enoic acid?
The InChIKey is RISCCYWSVKDXET-DCIPZJNNSA-N. The full InChI is InChI=1S/C17H32O3Si/c1-8-10-12-14(16(18)19)15(13-11-9-2)20-21(6,7)17(3,4)5/h10-15H,8-9H2,1-7H3,(H,18,19)/b12-10+,13-11+.
What are the key properties of (E)-2-[(E)-but-1-enyl]-3-[tert-butyl(dimethyl)silyl]oxyhept-4-enoic acid?
(E)-2-[(E)-but-1-enyl]-3-[tert-butyl(dimethyl)silyl]oxyhept-4-enoic acid has a molecular weight of 312.53 g/mol, XLogP of 5.01, 8 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]oxyhept-4-enoic acid is sourced from PubChem (CID 139693264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).