[(E)-2-deuteriopent-3-en-2-yl] methyl carbonate

C7H12O3 — CID 146161507

IUPAC[(E)-2-deuteriopent-3-en-2-yl] methyl carbonate
SMILES[2H]C(C)(/C=C/C)OC(=O)OC
InChIInChI=1S/C7H12O3/c1-4-5-6(2)10-7(8)9-3/h4-6H,1-3H3/b5-4+/i6D
InChIKeyUXSHLGXDFAEUFH-SRYUTLJQSA-N
MW145.18 g/mol
LogP1.73
Rot. Bonds2

About [(E)-2-deuteriopent-3-en-2-yl] methyl carbonate

[(E)-2-deuteriopent-3-en-2-yl] methyl carbonate (PubChem CID 146161507) has the molecular formula C7H12O3 and a molecular weight of 145.18 g/mol. Its IUPAC name is [(E)-2-deuteriopent-3-en-2-yl] methyl carbonate.

Molecular Properties

Compound Name[(E)-2-deuteriopent-3-en-2-yl] methyl carbonate
PubChem CID146161507
Molecular FormulaC7H12O3
Molecular Weight145.18 g/mol
Exact Mass145.08
IUPAC Name[(E)-2-deuteriopent-3-en-2-yl] methyl carbonate
SMILES[2H]C(C)(/C=C/C)OC(=O)OC
InChIInChI=1S/C7H12O3/c1-4-5-6(2)10-7(8)9-3/h4-6H,1-3H3/b5-4+/i6D
InChIKeyUXSHLGXDFAEUFH-SRYUTLJQSA-N
XLogP1.73
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.18
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-2-deuteriopent-3-en-2-yl] methyl carbonate?
The IUPAC name of [(E)-2-deuteriopent-3-en-2-yl] methyl carbonate (CID 146161507) is [(E)-2-deuteriopent-3-en-2-yl] methyl carbonate.
What is the SMILES notation for [(E)-2-deuteriopent-3-en-2-yl] methyl carbonate?
The canonical SMILES for [(E)-2-deuteriopent-3-en-2-yl] methyl carbonate is [2H]C(C)(/C=C/C)OC(=O)OC.
What is the InChIKey of [(E)-2-deuteriopent-3-en-2-yl] methyl carbonate?
The InChIKey is UXSHLGXDFAEUFH-SRYUTLJQSA-N. The full InChI is InChI=1S/C7H12O3/c1-4-5-6(2)10-7(8)9-3/h4-6H,1-3H3/b5-4+/i6D.
What are the key properties of [(E)-2-deuteriopent-3-en-2-yl] methyl carbonate?
[(E)-2-deuteriopent-3-en-2-yl] methyl carbonate has a molecular weight of 145.18 g/mol, XLogP of 1.73, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-deuteriopent-3-en-2-yl] methyl carbonate is sourced from PubChem (CID 146161507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).