2-[butyl(dimethyl)silyl]oxy-5-(2,2,5-trimethyl-1,3-dioxolan-4-yl)pent-4-enoic acid

C17H32O5Si — CID 54211782

IUPAC2-[butyl(dimethyl)silyl]oxy-5-(2,2,5-trimethyl-1,3-dioxolan-4-yl)pent-4-enoic acid
SMILESCCCC[Si](C)(C)OC(CC=CC1OC(C)(C)OC1C)C(=O)O
InChIInChI=1S/C17H32O5Si/c1-7-8-12-23(5,6)22-15(16(18)19)11-9-10-14-13(2)20-17(3,4)21-14/h9-10,13-15H,7-8,11-12H2,1-6H3,(H,18,19)
InChIKeyPWLDKBQSJVMTQM-UHFFFAOYSA-N
MW344.52 g/mol
LogP3.95
Rot. Bonds9

About 2-[butyl(dimethyl)silyl]oxy-5-(2,2,5-trimethyl-1,3-dioxolan-4-yl)pent-4-enoic acid

2-[butyl(dimethyl)silyl]oxy-5-(2,2,5-trimethyl-1,3-dioxolan-4-yl)pent-4-enoic acid (PubChem CID 54211782) has the molecular formula C17H32O5Si and a molecular weight of 344.52 g/mol. Its IUPAC name is 2-[butyl(dimethyl)silyl]oxy-5-(2,2,5-trimethyl-1,3-dioxolan-4-yl)pent-4-enoic acid.

Molecular Properties

Compound Name2-[butyl(dimethyl)silyl]oxy-5-(2,2,5-trimethyl-1,3-dioxolan-4-yl)pent-4-enoic acid
PubChem CID54211782
Molecular FormulaC17H32O5Si
Molecular Weight344.52 g/mol
Exact Mass344.20
IUPAC Name2-[butyl(dimethyl)silyl]oxy-5-(2,2,5-trimethyl-1,3-dioxolan-4-yl)pent-4-enoic acid
SMILESCCCC[Si](C)(C)OC(CC=CC1OC(C)(C)OC1C)C(=O)O
InChIInChI=1S/C17H32O5Si/c1-7-8-12-23(5,6)22-15(16(18)19)11-9-10-14-13(2)20-17(3,4)21-14/h9-10,13-15H,7-8,11-12H2,1-6H3,(H,18,19)
InChIKeyPWLDKBQSJVMTQM-UHFFFAOYSA-N
XLogP3.95
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.52
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

2-[butyl(dimethyl)silyl]oxyhexadecanoic acid
CID 87408863
(4R,5R)-2,2,4-trimethyl-5-[(E)-prop-1-enyl]-1,3-dioxolane
CID 142958373
(3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(4R,5S,6R)-2,2,5-trimethyl-6-[(E,2S)-5-tributylstannylpent-4-en-2-yl]-1,3-dioxan-4-yl]pentanoic acid
CID 46211632
2-[butyl(dimethyl)silyl]oxypropanal
CID 87127239
methyl (5Z,8S,9E)-10-[(4R,5S)-2,2-dimethyl-5-[(Z)-oct-2-enyl]-1,3-dioxolan-4-yl]-8-hydroxydeca-5,9-dienoate
CID 11015057
2-[dibutoxy(methyl)silyl]oxypentanoic acid
CID 140542016
[(4S,5S)-5-[(Z)-heptadec-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
CID 177473200
(E)-3-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]prop-2-en-1-ol
CID 71812938
methyl (E,9R)-11-[(4S,5S)-2,2-dimethyl-5-pentyl-1,3-dioxolan-4-yl]-9-hydroxyundec-10-enoate
CID 14191878
[butyl(dimethyl)silyl] acetate
CID 22926546
ethyl (E)-3-[(4R,5R)-5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 10913537
ethyl (E)-3-[(4R,5R)-2,2-dimethyl-5-undecyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 11653288

Frequently Asked Questions

What is the IUPAC name of 2-[butyl(dimethyl)silyl]oxy-5-(2,2,5-trimethyl-1,3-dioxolan-4-yl)pent-4-enoic acid?
The IUPAC name of 2-[butyl(dimethyl)silyl]oxy-5-(2,2,5-trimethyl-1,3-dioxolan-4-yl)pent-4-enoic acid (CID 54211782) is 2-[butyl(dimethyl)silyl]oxy-5-(2,2,5-trimethyl-1,3-dioxolan-4-yl)pent-4-enoic acid.
What is the SMILES notation for 2-[butyl(dimethyl)silyl]oxy-5-(2,2,5-trimethyl-1,3-dioxolan-4-yl)pent-4-enoic acid?
The canonical SMILES for 2-[butyl(dimethyl)silyl]oxy-5-(2,2,5-trimethyl-1,3-dioxolan-4-yl)pent-4-enoic acid is CCCC[Si](C)(C)OC(CC=CC1OC(C)(C)OC1C)C(=O)O.
What is the InChIKey of 2-[butyl(dimethyl)silyl]oxy-5-(2,2,5-trimethyl-1,3-dioxolan-4-yl)pent-4-enoic acid?
The InChIKey is PWLDKBQSJVMTQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32O5Si/c1-7-8-12-23(5,6)22-15(16(18)19)11-9-10-14-13(2)20-17(3,4)21-14/h9-10,13-15H,7-8,11-12H2,1-6H3,(H,18,19).
What are the key properties of 2-[butyl(dimethyl)silyl]oxy-5-(2,2,5-trimethyl-1,3-dioxolan-4-yl)pent-4-enoic acid?
2-[butyl(dimethyl)silyl]oxy-5-(2,2,5-trimethyl-1,3-dioxolan-4-yl)pent-4-enoic acid has a molecular weight of 344.52 g/mol, XLogP of 3.95, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butyl(dimethyl)silyl]oxy-5-(2,2,5-trimethyl-1,3-dioxolan-4-yl)pent-4-enoic acid is sourced from PubChem (CID 54211782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).