penta-1,4-dienyl hydrogen carbonate

C6H8O3 — CID 141205856

IUPACpenta-1,4-dienyl hydrogen carbonate
SMILESC=CCC=COC(=O)O
InChIInChI=1S/C6H8O3/c1-2-3-4-5-9-6(7)8/h2,4-5H,1,3H2,(H,7,8)
InChIKeyFBDOFQFUGIOZEI-UHFFFAOYSA-N
MW128.13 g/mol
LogP1.77
Rot. Bonds3

About penta-1,4-dienyl hydrogen carbonate

penta-1,4-dienyl hydrogen carbonate (PubChem CID 141205856) has the molecular formula C6H8O3 and a molecular weight of 128.13 g/mol. Its IUPAC name is penta-1,4-dienyl hydrogen carbonate.

Molecular Properties

Compound Namepenta-1,4-dienyl hydrogen carbonate
PubChem CID141205856
Molecular FormulaC6H8O3
Molecular Weight128.13 g/mol
Exact Mass128.05
IUPAC Namepenta-1,4-dienyl hydrogen carbonate
SMILESC=CCC=COC(=O)O
InChIInChI=1S/C6H8O3/c1-2-3-4-5-9-6(7)8/h2,4-5H,1,3H2,(H,7,8)
InChIKeyFBDOFQFUGIOZEI-UHFFFAOYSA-N
XLogP1.77
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.13
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze penta-1,4-dienyl hydrogen carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-carboxyoxybuta-1,3-dienyl hydrogen carbonate
CID 87284198
[(1E)-buta-1,3-dienyl] hydrogen carbonate
CID 102018408
(4E)-2-methylideneocta-4,7-dienoic acid
CID 135037319
2-ethenoxyethenyl hydrogen carbonate
CID 154397634
acetic acid;hexa-1,4-diene
CID 174398643
methyl (3Z,6Z)-deca-3,6,9-trienoate
CID 118680106
ethenyl hydrogen carbonate;methane
CID 175034349
deca-3,6,9-trien-2-one
CID 139932510
octa-2,4,7-trienoic acid
CID 173345547
methyl (4E)-octa-4,7-dienoate
CID 10986465
trideca-9,12-dienoic acid
CID 140680246
(1Z)-1-ethoxypenta-1,4-diene
CID 173218089

Frequently Asked Questions

What is the IUPAC name of penta-1,4-dienyl hydrogen carbonate?
The IUPAC name of penta-1,4-dienyl hydrogen carbonate (CID 141205856) is penta-1,4-dienyl hydrogen carbonate.
What is the SMILES notation for penta-1,4-dienyl hydrogen carbonate?
The canonical SMILES for penta-1,4-dienyl hydrogen carbonate is C=CCC=COC(=O)O.
What is the InChIKey of penta-1,4-dienyl hydrogen carbonate?
The InChIKey is FBDOFQFUGIOZEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O3/c1-2-3-4-5-9-6(7)8/h2,4-5H,1,3H2,(H,7,8).
What are the key properties of penta-1,4-dienyl hydrogen carbonate?
penta-1,4-dienyl hydrogen carbonate has a molecular weight of 128.13 g/mol, XLogP of 1.77, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for penta-1,4-dienyl hydrogen carbonate is sourced from PubChem (CID 141205856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).