acetic acid;6-ethylidenecyclohexa-1,3-diene-1-carboxylic acid

C11H14O4 — CID 67725909

IUPACacetic acid;6-ethylidenecyclohexa-1,3-diene-1-carboxylic acid
SMILESCC(=O)O.CC=C1CC=CC=C1C(=O)O
InChIInChI=1S/C9H10O2.C2H4O2/c1-2-7-5-3-4-6-8(7)9(10)11;1-2(3)4/h2-4,6H,5H2,1H3,(H,10,11);1H3,(H,3,4)
InChIKeyNWFFAGORHQRABT-UHFFFAOYSA-N
MW210.23 g/mol
LogP1.99
Rot. Bonds1

About acetic acid;6-ethylidenecyclohexa-1,3-diene-1-carboxylic acid

acetic acid;6-ethylidenecyclohexa-1,3-diene-1-carboxylic acid (PubChem CID 67725909) has the molecular formula C11H14O4 and a molecular weight of 210.23 g/mol. Its IUPAC name is acetic acid;6-ethylidenecyclohexa-1,3-diene-1-carboxylic acid.

Molecular Properties

Compound Nameacetic acid;6-ethylidenecyclohexa-1,3-diene-1-carboxylic acid
PubChem CID67725909
Molecular FormulaC11H14O4
Molecular Weight210.23 g/mol
Exact Mass210.09
IUPAC Nameacetic acid;6-ethylidenecyclohexa-1,3-diene-1-carboxylic acid
SMILESCC(=O)O.CC=C1CC=CC=C1C(=O)O
InChIInChI=1S/C9H10O2.C2H4O2/c1-2-7-5-3-4-6-8(7)9(10)11;1-2(3)4/h2-4,6H,5H2,1H3,(H,10,11);1H3,(H,3,4)
InChIKeyNWFFAGORHQRABT-UHFFFAOYSA-N
XLogP1.99
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of acetic acid;6-ethylidenecyclohexa-1,3-diene-1-carboxylic acid?
The IUPAC name of acetic acid;6-ethylidenecyclohexa-1,3-diene-1-carboxylic acid (CID 67725909) is acetic acid;6-ethylidenecyclohexa-1,3-diene-1-carboxylic acid.
What is the SMILES notation for acetic acid;6-ethylidenecyclohexa-1,3-diene-1-carboxylic acid?
The canonical SMILES for acetic acid;6-ethylidenecyclohexa-1,3-diene-1-carboxylic acid is CC(=O)O.CC=C1CC=CC=C1C(=O)O.
What is the InChIKey of acetic acid;6-ethylidenecyclohexa-1,3-diene-1-carboxylic acid?
The InChIKey is NWFFAGORHQRABT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O2.C2H4O2/c1-2-7-5-3-4-6-8(7)9(10)11;1-2(3)4/h2-4,6H,5H2,1H3,(H,10,11);1H3,(H,3,4).
What are the key properties of acetic acid;6-ethylidenecyclohexa-1,3-diene-1-carboxylic acid?
acetic acid;6-ethylidenecyclohexa-1,3-diene-1-carboxylic acid has a molecular weight of 210.23 g/mol, XLogP of 1.99, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;6-ethylidenecyclohexa-1,3-diene-1-carboxylic acid is sourced from PubChem (CID 67725909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).