carbonic acid;4,5-dichloroocta-1,4,7-triene

C9H12Cl2O3 — CID 173029728

IUPACcarbonic acid;4,5-dichloroocta-1,4,7-triene
SMILESC=CCC(Cl)=C(Cl)CC=C.O=C(O)O
InChIInChI=1S/C8H10Cl2.CH2O3/c1-3-5-7(9)8(10)6-4-2;2-1(3)4/h3-4H,1-2,5-6H2;(H2,2,3,4)
InChIKeyYIUMQBMYYZBLDC-UHFFFAOYSA-N
MW239.10 g/mol
LogP4.05
Rot. Bonds4

About carbonic acid;4,5-dichloroocta-1,4,7-triene

carbonic acid;4,5-dichloroocta-1,4,7-triene (PubChem CID 173029728) has the molecular formula C9H12Cl2O3 and a molecular weight of 239.10 g/mol. Its IUPAC name is carbonic acid;4,5-dichloroocta-1,4,7-triene.

Molecular Properties

Compound Namecarbonic acid;4,5-dichloroocta-1,4,7-triene
PubChem CID173029728
Molecular FormulaC9H12Cl2O3
Molecular Weight239.10 g/mol
Exact Mass238.02
IUPAC Namecarbonic acid;4,5-dichloroocta-1,4,7-triene
SMILESC=CCC(Cl)=C(Cl)CC=C.O=C(O)O
InChIInChI=1S/C8H10Cl2.CH2O3/c1-3-5-7(9)8(10)6-4-2;2-1(3)4/h3-4H,1-2,5-6H2;(H2,2,3,4)
InChIKeyYIUMQBMYYZBLDC-UHFFFAOYSA-N
XLogP4.05
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.10
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of carbonic acid;4,5-dichloroocta-1,4,7-triene?
The IUPAC name of carbonic acid;4,5-dichloroocta-1,4,7-triene (CID 173029728) is carbonic acid;4,5-dichloroocta-1,4,7-triene.
What is the SMILES notation for carbonic acid;4,5-dichloroocta-1,4,7-triene?
The canonical SMILES for carbonic acid;4,5-dichloroocta-1,4,7-triene is C=CCC(Cl)=C(Cl)CC=C.O=C(O)O.
What is the InChIKey of carbonic acid;4,5-dichloroocta-1,4,7-triene?
The InChIKey is YIUMQBMYYZBLDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10Cl2.CH2O3/c1-3-5-7(9)8(10)6-4-2;2-1(3)4/h3-4H,1-2,5-6H2;(H2,2,3,4).
What are the key properties of carbonic acid;4,5-dichloroocta-1,4,7-triene?
carbonic acid;4,5-dichloroocta-1,4,7-triene has a molecular weight of 239.10 g/mol, XLogP of 4.05, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for carbonic acid;4,5-dichloroocta-1,4,7-triene is sourced from PubChem (CID 173029728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).