2-(2-ethenylidenehexyl)propanedioic acid

C11H16O4 — CID 174816589

IUPAC2-(2-ethenylidenehexyl)propanedioic acid
SMILESC=C=C(CCCC)CC(C(=O)O)C(=O)O
InChIInChI=1S/C11H16O4/c1-3-5-6-8(4-2)7-9(10(12)13)11(14)15/h9H,2-3,5-7H2,1H3,(H,12,13)(H,14,15)
InChIKeyKBYJHFGAOGREOC-UHFFFAOYSA-N
MW212.24 g/mol
LogP2.06
Rot. Bonds7

About 2-(2-ethenylidenehexyl)propanedioic acid

2-(2-ethenylidenehexyl)propanedioic acid (PubChem CID 174816589) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is 2-(2-ethenylidenehexyl)propanedioic acid.

Molecular Properties

Compound Name2-(2-ethenylidenehexyl)propanedioic acid
PubChem CID174816589
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Name2-(2-ethenylidenehexyl)propanedioic acid
SMILESC=C=C(CCCC)CC(C(=O)O)C(=O)O
InChIInChI=1S/C11H16O4/c1-3-5-6-8(4-2)7-9(10(12)13)11(14)15/h9H,2-3,5-7H2,1H3,(H,12,13)(H,14,15)
InChIKeyKBYJHFGAOGREOC-UHFFFAOYSA-N
XLogP2.06
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

acetic acid;(3R)-5-ethenylidenenonan-3-ol
CID 71419852
(3S)-5-ethenylidenenonan-3-ol
CID 71419853
3-ethenylidene-2-ethylheptanoic acid
CID 86080137
3-ethenylideneoctanoic acid
CID 174833719
2-ethenylidenehexan-1-ol
CID 14968812
3-(bromomethyl)hepta-1,2-diene
CID 23270419
acetic acid;(2R)-4-(2-methylprop-1-enylidene)octan-2-ol
CID 71419804
2-butylpropanedioic acid;dihydrochloride
CID 87134690
[(3R)-4-ethenylideneoctan-3-yl] acetate
CID 101219632
pentanoic acid;silver
CID 87285302
ethane;pentanoic acid
CID 142198531
lanthanum;pentanoic acid
CID 88604988

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethenylidenehexyl)propanedioic acid?
The IUPAC name of 2-(2-ethenylidenehexyl)propanedioic acid (CID 174816589) is 2-(2-ethenylidenehexyl)propanedioic acid.
What is the SMILES notation for 2-(2-ethenylidenehexyl)propanedioic acid?
The canonical SMILES for 2-(2-ethenylidenehexyl)propanedioic acid is C=C=C(CCCC)CC(C(=O)O)C(=O)O.
What is the InChIKey of 2-(2-ethenylidenehexyl)propanedioic acid?
The InChIKey is KBYJHFGAOGREOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O4/c1-3-5-6-8(4-2)7-9(10(12)13)11(14)15/h9H,2-3,5-7H2,1H3,(H,12,13)(H,14,15).
What are the key properties of 2-(2-ethenylidenehexyl)propanedioic acid?
2-(2-ethenylidenehexyl)propanedioic acid has a molecular weight of 212.24 g/mol, XLogP of 2.06, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethenylidenehexyl)propanedioic acid is sourced from PubChem (CID 174816589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).