acetic acid;hexa-1,4-diene

C8H14O2 — CID 174398643

IUPACacetic acid;hexa-1,4-diene
SMILESC=CCC=CC.CC(=O)O
InChIInChI=1S/C6H10.C2H4O2/c1-3-5-6-4-2;1-2(3)4/h3-4,6H,1,5H2,2H3;1H3,(H,3,4)
InChIKeyCYKXATNCKAIQFL-UHFFFAOYSA-N
MW142.20 g/mol
LogP2.23
Rot. Bonds2

About acetic acid;hexa-1,4-diene

acetic acid;hexa-1,4-diene (PubChem CID 174398643) has the molecular formula C8H14O2 and a molecular weight of 142.20 g/mol. Its IUPAC name is acetic acid;hexa-1,4-diene.

Molecular Properties

Compound Nameacetic acid;hexa-1,4-diene
PubChem CID174398643
Molecular FormulaC8H14O2
Molecular Weight142.20 g/mol
Exact Mass142.10
IUPAC Nameacetic acid;hexa-1,4-diene
SMILESC=CCC=CC.CC(=O)O
InChIInChI=1S/C6H10.C2H4O2/c1-3-5-6-4-2;1-2(3)4/h3-4,6H,1,5H2,2H3;1H3,(H,3,4)
InChIKeyCYKXATNCKAIQFL-UHFFFAOYSA-N
XLogP2.23
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.20
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetic acid;hexa-1,4-diene?
The IUPAC name of acetic acid;hexa-1,4-diene (CID 174398643) is acetic acid;hexa-1,4-diene.
What is the SMILES notation for acetic acid;hexa-1,4-diene?
The canonical SMILES for acetic acid;hexa-1,4-diene is C=CCC=CC.CC(=O)O.
What is the InChIKey of acetic acid;hexa-1,4-diene?
The InChIKey is CYKXATNCKAIQFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10.C2H4O2/c1-3-5-6-4-2;1-2(3)4/h3-4,6H,1,5H2,2H3;1H3,(H,3,4).
What are the key properties of acetic acid;hexa-1,4-diene?
acetic acid;hexa-1,4-diene has a molecular weight of 142.20 g/mol, XLogP of 2.23, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;hexa-1,4-diene is sourced from PubChem (CID 174398643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).