penta-2,4-dienyl hydrogen carbonate

C6H8O3 — CID 151360859

IUPACpenta-2,4-dienyl hydrogen carbonate
SMILESC=CC=CCOC(=O)O
InChIInChI=1S/C6H8O3/c1-2-3-4-5-9-6(7)8/h2-4H,1,5H2,(H,7,8)
InChIKeyOOLIJXLRWHKLIA-UHFFFAOYSA-N
MW128.13 g/mol
LogP1.42
Rot. Bonds3

About penta-2,4-dienyl hydrogen carbonate

penta-2,4-dienyl hydrogen carbonate (PubChem CID 151360859) has the molecular formula C6H8O3 and a molecular weight of 128.13 g/mol. Its IUPAC name is penta-2,4-dienyl hydrogen carbonate.

Molecular Properties

Compound Namepenta-2,4-dienyl hydrogen carbonate
PubChem CID151360859
Molecular FormulaC6H8O3
Molecular Weight128.13 g/mol
Exact Mass128.05
IUPAC Namepenta-2,4-dienyl hydrogen carbonate
SMILESC=CC=CCOC(=O)O
InChIInChI=1S/C6H8O3/c1-2-3-4-5-9-6(7)8/h2-4H,1,5H2,(H,7,8)
InChIKeyOOLIJXLRWHKLIA-UHFFFAOYSA-N
XLogP1.42
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 ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze penta-2,4-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

[(2E)-penta-2,4-dienyl] prop-2-enoate
CID 88501874
penta-2,4-dienyl propanoate
CID 54073728
[(Z)-4-hydroxybut-2-enyl] hydrogen carbonate
CID 87127791
4,4,4-trifluorobut-2-enyl hydrogen carbonate
CID 90256502
prop-2-enyl (3E)-hexa-3,5-dienoate
CID 12943289
4-O-methyl 1-O-[(2E)-penta-2,4-dienyl] (E)-2-methylbut-2-enedioate
CID 101136791
[(2E)-penta-2,4-dienyl] (E)-2-diazo-4-phenylbut-3-enoate
CID 101007820
(5E)-octa-5,7-dienamide
CID 15011834
barium(2+);cadmium;hydride;hydroxymethanone;prop-2-enyl hydrogen carbonate
CID 173421940
ethyl hexa-3,5-dienoate
CID 54153384
1,2-diethoxyethane;bis(prop-2-enyl hydrogen carbonate)
CID 87594792
2-penta-2,4-dienoxyethanol
CID 141172207

Frequently Asked Questions

What is the IUPAC name of penta-2,4-dienyl hydrogen carbonate?
The IUPAC name of penta-2,4-dienyl hydrogen carbonate (CID 151360859) is penta-2,4-dienyl hydrogen carbonate.
What is the SMILES notation for penta-2,4-dienyl hydrogen carbonate?
The canonical SMILES for penta-2,4-dienyl hydrogen carbonate is C=CC=CCOC(=O)O.
What is the InChIKey of penta-2,4-dienyl hydrogen carbonate?
The InChIKey is OOLIJXLRWHKLIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O3/c1-2-3-4-5-9-6(7)8/h2-4H,1,5H2,(H,7,8).
What are the key properties of penta-2,4-dienyl hydrogen carbonate?
penta-2,4-dienyl hydrogen carbonate has a molecular weight of 128.13 g/mol, XLogP of 1.42, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for penta-2,4-dienyl hydrogen carbonate is sourced from PubChem (CID 151360859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).