2-butyl-4-methyl-5-methylidenehex-2-enedioic acid

C12H18O4 — CID 87072753

IUPAC2-butyl-4-methyl-5-methylidenehex-2-enedioic acid
SMILESC=C(C(=O)O)C(C)C=C(CCCC)C(=O)O
InChIInChI=1S/C12H18O4/c1-4-5-6-10(12(15)16)7-8(2)9(3)11(13)14/h7-8H,3-6H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyFLYNGUWFYHQUSJ-UHFFFAOYSA-N
MW226.27 g/mol
LogP2.46
Rot. Bonds7

About 2-butyl-4-methyl-5-methylidenehex-2-enedioic acid

2-butyl-4-methyl-5-methylidenehex-2-enedioic acid (PubChem CID 87072753) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is 2-butyl-4-methyl-5-methylidenehex-2-enedioic acid.

Molecular Properties

Compound Name2-butyl-4-methyl-5-methylidenehex-2-enedioic acid
PubChem CID87072753
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name2-butyl-4-methyl-5-methylidenehex-2-enedioic acid
SMILESC=C(C(=O)O)C(C)C=C(CCCC)C(=O)O
InChIInChI=1S/C12H18O4/c1-4-5-6-10(12(15)16)7-8(2)9(3)11(13)14/h7-8H,3-6H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyFLYNGUWFYHQUSJ-UHFFFAOYSA-N
XLogP2.46
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4S)-4-amino-2-butyl-5-methylhex-2-enoic acid;hydrochloride
CID 173220957
2-(hydroxymethylidene)hexanoic acid
CID 87593168
(2Z)-2-ethylideneicosanoic acid
CID 130276561
2-methylidenehexanoic acid;zinc
CID 174824467
4-dodecyl-2-ethyl-5-methylidenehex-2-enedioic acid
CID 88688655
(Z)-2-butylbut-2-enedioic acid;hydrate
CID 174840725
2-methylidene-3-pentyloctanoic acid
CID 87510029
acetic acid;(2Z)-2-ethylideneheptanoic acid
CID 87790702
acetic acid;2-ethylideneheptanoic acid
CID 161103841
ethane;2-methylidenehexanoic acid
CID 162072915
(2Z)-2-(hydroxymethylidene)heptanoic acid
CID 23213326
(5S)-2-butyl-5-methyl-7-oxohept-2-enoic acid
CID 90700228

Frequently Asked Questions

What is the IUPAC name of 2-butyl-4-methyl-5-methylidenehex-2-enedioic acid?
The IUPAC name of 2-butyl-4-methyl-5-methylidenehex-2-enedioic acid (CID 87072753) is 2-butyl-4-methyl-5-methylidenehex-2-enedioic acid.
What is the SMILES notation for 2-butyl-4-methyl-5-methylidenehex-2-enedioic acid?
The canonical SMILES for 2-butyl-4-methyl-5-methylidenehex-2-enedioic acid is C=C(C(=O)O)C(C)C=C(CCCC)C(=O)O.
What is the InChIKey of 2-butyl-4-methyl-5-methylidenehex-2-enedioic acid?
The InChIKey is FLYNGUWFYHQUSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4/c1-4-5-6-10(12(15)16)7-8(2)9(3)11(13)14/h7-8H,3-6H2,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 2-butyl-4-methyl-5-methylidenehex-2-enedioic acid?
2-butyl-4-methyl-5-methylidenehex-2-enedioic acid has a molecular weight of 226.27 g/mol, XLogP of 2.46, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-4-methyl-5-methylidenehex-2-enedioic acid is sourced from PubChem (CID 87072753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).