3-oxoprop-1-en-2-yl propan-2-yl carbonate

C7H10O4 — CID 10607027

IUPAC3-oxoprop-1-en-2-yl propan-2-yl carbonate
SMILESC=C(C=O)OC(=O)OC(C)C
InChIInChI=1S/C7H10O4/c1-5(2)10-7(9)11-6(3)4-8/h4-5H,3H2,1-2H3
InChIKeyJTMGIQXWBKTBPO-UHFFFAOYSA-N
MW158.15 g/mol
LogP1.26
Rot. Bonds3

About 3-oxoprop-1-en-2-yl propan-2-yl carbonate

3-oxoprop-1-en-2-yl propan-2-yl carbonate (PubChem CID 10607027) has the molecular formula C7H10O4 and a molecular weight of 158.15 g/mol. Its IUPAC name is 3-oxoprop-1-en-2-yl propan-2-yl carbonate.

Molecular Properties

Compound Name3-oxoprop-1-en-2-yl propan-2-yl carbonate
PubChem CID10607027
Molecular FormulaC7H10O4
Molecular Weight158.15 g/mol
Exact Mass158.06
IUPAC Name3-oxoprop-1-en-2-yl propan-2-yl carbonate
SMILESC=C(C=O)OC(=O)OC(C)C
InChIInChI=1S/C7H10O4/c1-5(2)10-7(9)11-6(3)4-8/h4-5H,3H2,1-2H3
InChIKeyJTMGIQXWBKTBPO-UHFFFAOYSA-N
XLogP1.26
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.15
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-propan-2-yloxyprop-2-enal
CID 143387365
(Z)-2-(3-oxoprop-1-en-2-yloxy)but-2-enal
CID 145073947
propan-2-yl 2-methylprop-2-enoate
CID 146421311
(1-hydroxy-2-methylbut-3-enyl) propan-2-yl carbonate
CID 123199643
propan-2-yl carbonochloridate
CID 7917
propan-2-yl 2-silylprop-2-enoate
CID 173200883
[(2S)-3-methylbutan-2-yl] propan-2-yl carbonate
CID 118177700
3-methylbutan-2-yl propan-2-yl carbonate
CID 23388328
(E)-4-(dimethylamino)-2-methylidene-4-propan-2-yloxybut-3-enal
CID 166788177
[(E,2S)-pent-3-en-2-yl] propan-2-yl carbonate
CID 100943003
1-oxopropan-2-yloxycarbonyl acetate
CID 57152408
carbonoperoxoyloxy propan-2-yl carbonate
CID 146240336

Frequently Asked Questions

What is the IUPAC name of 3-oxoprop-1-en-2-yl propan-2-yl carbonate?
The IUPAC name of 3-oxoprop-1-en-2-yl propan-2-yl carbonate (CID 10607027) is 3-oxoprop-1-en-2-yl propan-2-yl carbonate.
What is the SMILES notation for 3-oxoprop-1-en-2-yl propan-2-yl carbonate?
The canonical SMILES for 3-oxoprop-1-en-2-yl propan-2-yl carbonate is C=C(C=O)OC(=O)OC(C)C.
What is the InChIKey of 3-oxoprop-1-en-2-yl propan-2-yl carbonate?
The InChIKey is JTMGIQXWBKTBPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O4/c1-5(2)10-7(9)11-6(3)4-8/h4-5H,3H2,1-2H3.
What are the key properties of 3-oxoprop-1-en-2-yl propan-2-yl carbonate?
3-oxoprop-1-en-2-yl propan-2-yl carbonate has a molecular weight of 158.15 g/mol, XLogP of 1.26, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxoprop-1-en-2-yl propan-2-yl carbonate is sourced from PubChem (CID 10607027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).