dodeca-2,3,4,6,8,10-hexaenoic acid

C12H12O2 — CID 91139207

IUPACdodeca-2,3,4,6,8,10-hexaenoic acid
SMILESCC=CC=CC=CC=C=C=CC(=O)O
InChIInChI=1S/C12H12O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-8,11H,1H3,(H,13,14)/b3-2?,5-4?,7-6?,11-8+
InChIKeyIWYOAPPWUXEJDK-BORLAPDJSA-N
MW188.23 g/mol
LogP2.63
Rot. Bonds4

About dodeca-2,3,4,6,8,10-hexaenoic acid

dodeca-2,3,4,6,8,10-hexaenoic acid (PubChem CID 91139207) has the molecular formula C12H12O2 and a molecular weight of 188.23 g/mol. Its IUPAC name is dodeca-2,3,4,6,8,10-hexaenoic acid.

Molecular Properties

Compound Namedodeca-2,3,4,6,8,10-hexaenoic acid
PubChem CID91139207
Molecular FormulaC12H12O2
Molecular Weight188.23 g/mol
Exact Mass188.08
IUPAC Namedodeca-2,3,4,6,8,10-hexaenoic acid
SMILESCC=CC=CC=CC=C=C=CC(=O)O
InChIInChI=1S/C12H12O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-8,11H,1H3,(H,13,14)/b3-2?,5-4?,7-6?,11-8+
InChIKeyIWYOAPPWUXEJDK-BORLAPDJSA-N
XLogP2.63
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.23
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dodeca-2,3,4,6,8,10-hexaenoic acid?
The IUPAC name of dodeca-2,3,4,6,8,10-hexaenoic acid (CID 91139207) is dodeca-2,3,4,6,8,10-hexaenoic acid.
What is the SMILES notation for dodeca-2,3,4,6,8,10-hexaenoic acid?
The canonical SMILES for dodeca-2,3,4,6,8,10-hexaenoic acid is CC=CC=CC=CC=C=C=CC(=O)O.
What is the InChIKey of dodeca-2,3,4,6,8,10-hexaenoic acid?
The InChIKey is IWYOAPPWUXEJDK-BORLAPDJSA-N. The full InChI is InChI=1S/C12H12O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-8,11H,1H3,(H,13,14)/b3-2?,5-4?,7-6?,11-8+.
What are the key properties of dodeca-2,3,4,6,8,10-hexaenoic acid?
dodeca-2,3,4,6,8,10-hexaenoic acid has a molecular weight of 188.23 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for dodeca-2,3,4,6,8,10-hexaenoic acid is sourced from PubChem (CID 91139207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).