acetic acid;(2Z)-2-ethylideneheptanoic acid

C11H20O4 — CID 87790702

IUPACacetic acid;(2Z)-2-ethylideneheptanoic acid
SMILESC/C=C(/CCCCC)C(=O)O.CC(=O)O
InChIInChI=1S/C9H16O2.C2H4O2/c1-3-5-6-7-8(4-2)9(10)11;1-2(3)4/h4H,3,5-7H2,1-2H3,(H,10,11);1H3,(H,3,4)/b8-4-;
InChIKeyUIUFCKFXSDLKTM-ZYFYRQFPSA-N
MW216.28 g/mol
LogP2.69
Rot. Bonds5

About acetic acid;(2Z)-2-ethylideneheptanoic acid

acetic acid;(2Z)-2-ethylideneheptanoic acid (PubChem CID 87790702) has the molecular formula C11H20O4 and a molecular weight of 216.28 g/mol. Its IUPAC name is acetic acid;(2Z)-2-ethylideneheptanoic acid.

Molecular Properties

Compound Nameacetic acid;(2Z)-2-ethylideneheptanoic acid
PubChem CID87790702
Molecular FormulaC11H20O4
Molecular Weight216.28 g/mol
Exact Mass216.14
IUPAC Nameacetic acid;(2Z)-2-ethylideneheptanoic acid
SMILESC/C=C(/CCCCC)C(=O)O.CC(=O)O
InChIInChI=1S/C9H16O2.C2H4O2/c1-3-5-6-7-8(4-2)9(10)11;1-2(3)4/h4H,3,5-7H2,1-2H3,(H,10,11);1H3,(H,3,4)/b8-4-;
InChIKeyUIUFCKFXSDLKTM-ZYFYRQFPSA-N
XLogP2.69
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

acetic acid;2-ethylideneheptanoic acid
CID 161103841
(2Z)-2-ethylideneicosanoic acid
CID 130276561
(2Z)-2-(hydroxymethylidene)heptanoic acid
CID 23213326
(Z)-2-decylbut-2-enedioic acid
CID 18386424
2-ethylidene-8-hydroxyoctanoic acid
CID 123361618
acetic acid;decane
CID 172853582
acetic acid;nonane
CID 174272180
(E)-2-octyldec-2-enoic acid
CID 87824483
2-octylundec-2-enoic acid
CID 87266721
2-(hydroxymethylidene)hexanoic acid
CID 87593168
acetic acid;decanoic acid
CID 159015360
acetic acid;hexanoic acid;silver
CID 22889705

Frequently Asked Questions

What is the IUPAC name of acetic acid;(2Z)-2-ethylideneheptanoic acid?
The IUPAC name of acetic acid;(2Z)-2-ethylideneheptanoic acid (CID 87790702) is acetic acid;(2Z)-2-ethylideneheptanoic acid.
What is the SMILES notation for acetic acid;(2Z)-2-ethylideneheptanoic acid?
The canonical SMILES for acetic acid;(2Z)-2-ethylideneheptanoic acid is C/C=C(/CCCCC)C(=O)O.CC(=O)O.
What is the InChIKey of acetic acid;(2Z)-2-ethylideneheptanoic acid?
The InChIKey is UIUFCKFXSDLKTM-ZYFYRQFPSA-N. The full InChI is InChI=1S/C9H16O2.C2H4O2/c1-3-5-6-7-8(4-2)9(10)11;1-2(3)4/h4H,3,5-7H2,1-2H3,(H,10,11);1H3,(H,3,4)/b8-4-;.
What are the key properties of acetic acid;(2Z)-2-ethylideneheptanoic acid?
acetic acid;(2Z)-2-ethylideneheptanoic acid has a molecular weight of 216.28 g/mol, XLogP of 2.69, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;(2Z)-2-ethylideneheptanoic acid is sourced from PubChem (CID 87790702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).