2-hex-3-enyl-3-methylbut-2-enedioic acid

C11H16O4 — CID 175540472

IUPAC2-hex-3-enyl-3-methylbut-2-enedioic acid
SMILESCCC=CCCC(C(=O)O)=C(C)C(=O)O
InChIInChI=1S/C11H16O4/c1-3-4-5-6-7-9(11(14)15)8(2)10(12)13/h4-5H,3,6-7H2,1-2H3,(H,12,13)(H,14,15)
InChIKeyFJYIHFDFQPUAFG-UHFFFAOYSA-N
MW212.24 g/mol
LogP2.22
Rot. Bonds6

About 2-hex-3-enyl-3-methylbut-2-enedioic acid

2-hex-3-enyl-3-methylbut-2-enedioic acid (PubChem CID 175540472) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is 2-hex-3-enyl-3-methylbut-2-enedioic acid.

Molecular Properties

Compound Name2-hex-3-enyl-3-methylbut-2-enedioic acid
PubChem CID175540472
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Name2-hex-3-enyl-3-methylbut-2-enedioic acid
SMILESCCC=CCCC(C(=O)O)=C(C)C(=O)O
InChIInChI=1S/C11H16O4/c1-3-4-5-6-7-9(11(14)15)8(2)10(12)13/h4-5H,3,6-7H2,1-2H3,(H,12,13)(H,14,15)
InChIKeyFJYIHFDFQPUAFG-UHFFFAOYSA-N
XLogP2.22
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

hept-4-enoic acid;hydrochloride
CID 143782457
(Z)-2-butyl-3-methylbut-2-enedioic acid
CID 19039252
acetic acid;(Z)-hex-3-ene
CID 87142970
(E)-2-(2-hydroxyethyl)-3-methylbut-2-enedioic acid
CID 139815489
(4Z,7Z,10Z)-docosa-4,7,10,13,16,19-hexaenoic acid
CID 118537232
(4Z,7E,10Z,13E,16E,19Z)-docosa-4,7,10,13,16,19-hexaenoic acid
CID 122652072
(4E,7Z)-docosa-4,7,10,13,16,19-hexaenoic acid
CID 151038001
(5Z,8Z,11E)-tetradeca-5,8,11-trien-2-one
CID 91747987
(4E,7E,10E,13E,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoic acid
CID 57417355
(4E,7Z,10E,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoic acid
CID 122652065
(4E)-docosa-4,7,10,13,16,19-hexaenoic acid
CID 132895583
(4E,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoic acid
CID 13034934

Frequently Asked Questions

What is the IUPAC name of 2-hex-3-enyl-3-methylbut-2-enedioic acid?
The IUPAC name of 2-hex-3-enyl-3-methylbut-2-enedioic acid (CID 175540472) is 2-hex-3-enyl-3-methylbut-2-enedioic acid.
What is the SMILES notation for 2-hex-3-enyl-3-methylbut-2-enedioic acid?
The canonical SMILES for 2-hex-3-enyl-3-methylbut-2-enedioic acid is CCC=CCCC(C(=O)O)=C(C)C(=O)O.
What is the InChIKey of 2-hex-3-enyl-3-methylbut-2-enedioic acid?
The InChIKey is FJYIHFDFQPUAFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O4/c1-3-4-5-6-7-9(11(14)15)8(2)10(12)13/h4-5H,3,6-7H2,1-2H3,(H,12,13)(H,14,15).
What are the key properties of 2-hex-3-enyl-3-methylbut-2-enedioic acid?
2-hex-3-enyl-3-methylbut-2-enedioic acid has a molecular weight of 212.24 g/mol, XLogP of 2.22, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hex-3-enyl-3-methylbut-2-enedioic acid is sourced from PubChem (CID 175540472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).