formic acid;hexa-1,5-diene

C7H12O2 — CID 174904293

IUPACformic acid;hexa-1,5-diene
SMILESC=CCCC=C.O=CO
InChIInChI=1S/C6H10.CH2O2/c1-3-5-6-4-2;2-1-3/h3-4H,1-2,5-6H2;1H,(H,2,3)
InChIKeyDNALBZURIWPYSY-UHFFFAOYSA-N
MW128.17 g/mol
LogP1.84
Rot. Bonds3

About formic acid;hexa-1,5-diene

formic acid;hexa-1,5-diene (PubChem CID 174904293) has the molecular formula C7H12O2 and a molecular weight of 128.17 g/mol. Its IUPAC name is formic acid;hexa-1,5-diene.

Molecular Properties

Compound Nameformic acid;hexa-1,5-diene
PubChem CID174904293
Molecular FormulaC7H12O2
Molecular Weight128.17 g/mol
Exact Mass128.08
IUPAC Nameformic acid;hexa-1,5-diene
SMILESC=CCCC=C.O=CO
InChIInChI=1S/C6H10.CH2O2/c1-3-5-6-4-2;2-1-3/h3-4H,1-2,5-6H2;1H,(H,2,3)
InChIKeyDNALBZURIWPYSY-UHFFFAOYSA-N
XLogP1.84
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.17
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze formic acid;hexa-1,5-diene 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

pent-4-enal
CID 16418
hydroxyformaldehyde
CID 11672690
(5E)-deca-1,5,9-triene
CID 5362636
ethenethione;formic acid
CID 175527394
azanium formic acid
CID 22559464
formic acid;titanium
CID 174303021
formic acid;neodymium
CID 174714539
CID 131858412
CID 131858412
CID 57473458
CID 57473458
formic acid;selane
CID 172697692
1-but-3-enylimidazole;formic acid
CID 173073121
azane;formic acid
CID 173072725

Frequently Asked Questions

What is the IUPAC name of formic acid;hexa-1,5-diene?
The IUPAC name of formic acid;hexa-1,5-diene (CID 174904293) is formic acid;hexa-1,5-diene.
What is the SMILES notation for formic acid;hexa-1,5-diene?
The canonical SMILES for formic acid;hexa-1,5-diene is C=CCCC=C.O=CO.
What is the InChIKey of formic acid;hexa-1,5-diene?
The InChIKey is DNALBZURIWPYSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10.CH2O2/c1-3-5-6-4-2;2-1-3/h3-4H,1-2,5-6H2;1H,(H,2,3).
What are the key properties of formic acid;hexa-1,5-diene?
formic acid;hexa-1,5-diene has a molecular weight of 128.17 g/mol, XLogP of 1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;hexa-1,5-diene is sourced from PubChem (CID 174904293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).