[(1E)-buta-1,3-dienyl] hydrogen carbonate

C5H6O3 — CID 102018408

IUPAC[(1E)-buta-1,3-dienyl] hydrogen carbonate
SMILESC=C/C=C/OC(=O)O
InChIInChI=1S/C5H6O3/c1-2-3-4-8-5(6)7/h2-4H,1H2,(H,6,7)/b4-3+
InChIKeyNMUJIZYMLBAZEN-ONEGZZNKSA-N
MW114.10 g/mol
LogP1.38
Rot. Bonds2

About [(1E)-buta-1,3-dienyl] hydrogen carbonate

[(1E)-buta-1,3-dienyl] hydrogen carbonate (PubChem CID 102018408) has the molecular formula C5H6O3 and a molecular weight of 114.10 g/mol. Its IUPAC name is [(1E)-buta-1,3-dienyl] hydrogen carbonate.

Molecular Properties

Compound Name[(1E)-buta-1,3-dienyl] hydrogen carbonate
PubChem CID102018408
Molecular FormulaC5H6O3
Molecular Weight114.10 g/mol
Exact Mass114.03
IUPAC Name[(1E)-buta-1,3-dienyl] hydrogen carbonate
SMILESC=C/C=C/OC(=O)O
InChIInChI=1S/C5H6O3/c1-2-3-4-8-5(6)7/h2-4H,1H2,(H,6,7)/b4-3+
InChIKeyNMUJIZYMLBAZEN-ONEGZZNKSA-N
XLogP1.38
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500114.10
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-carboxyoxybuta-1,3-dienyl hydrogen carbonate
CID 87284198
buta-1,3-dienyl carbamate
CID 174727921
(Z)-4-[(1E)-buta-1,3-dienoxy]-4-oxobut-2-enoic acid
CID 141223387
buta-1,3-dienyl 2-hydroxyacetate
CID 174778577
2-ethenoxyethenyl hydrogen carbonate
CID 154397634
ethenyl hydrogen carbonate;methane
CID 175034349
penta-1,4-dienyl hydrogen carbonate
CID 141205856
[(1E)-buta-1,3-dienyl] 2,3,4,5,6-pentafluorobenzoate
CID 172553918
[(1E)-buta-1,3-dienyl] (2E,4E)-hexa-2,4-dienoate
CID 134872844
[(1E)-buta-1,3-dienyl] 5-chloropentanoate
CID 172553907
[(1E)-buta-1,3-dienyl] 4-iodobenzoate
CID 172553888
penta-2,4-dienyl hydrogen carbonate
CID 151360859

Frequently Asked Questions

What is the IUPAC name of [(1E)-buta-1,3-dienyl] hydrogen carbonate?
The IUPAC name of [(1E)-buta-1,3-dienyl] hydrogen carbonate (CID 102018408) is [(1E)-buta-1,3-dienyl] hydrogen carbonate.
What is the SMILES notation for [(1E)-buta-1,3-dienyl] hydrogen carbonate?
The canonical SMILES for [(1E)-buta-1,3-dienyl] hydrogen carbonate is C=C/C=C/OC(=O)O.
What is the InChIKey of [(1E)-buta-1,3-dienyl] hydrogen carbonate?
The InChIKey is NMUJIZYMLBAZEN-ONEGZZNKSA-N. The full InChI is InChI=1S/C5H6O3/c1-2-3-4-8-5(6)7/h2-4H,1H2,(H,6,7)/b4-3+.
What are the key properties of [(1E)-buta-1,3-dienyl] hydrogen carbonate?
[(1E)-buta-1,3-dienyl] hydrogen carbonate has a molecular weight of 114.10 g/mol, XLogP of 1.38, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1E)-buta-1,3-dienyl] hydrogen carbonate is sourced from PubChem (CID 102018408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).