4-(2-butyloxiran-2-yl)-2-methylidenebutanoic acid

C11H18O3 — CID 88548094

IUPAC4-(2-butyloxiran-2-yl)-2-methylidenebutanoic acid
SMILESC=C(CCC1(CCCC)CO1)C(=O)O
InChIInChI=1S/C11H18O3/c1-3-4-6-11(8-14-11)7-5-9(2)10(12)13/h2-8H2,1H3,(H,12,13)
InChIKeyHXXMXQWNEASCJN-UHFFFAOYSA-N
MW198.26 g/mol
LogP2.37
Rot. Bonds7

About 4-(2-butyloxiran-2-yl)-2-methylidenebutanoic acid

4-(2-butyloxiran-2-yl)-2-methylidenebutanoic acid (PubChem CID 88548094) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is 4-(2-butyloxiran-2-yl)-2-methylidenebutanoic acid.

Molecular Properties

Compound Name4-(2-butyloxiran-2-yl)-2-methylidenebutanoic acid
PubChem CID88548094
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Name4-(2-butyloxiran-2-yl)-2-methylidenebutanoic acid
SMILESC=C(CCC1(CCCC)CO1)C(=O)O
InChIInChI=1S/C11H18O3/c1-3-4-6-11(8-14-11)7-5-9(2)10(12)13/h2-8H2,1H3,(H,12,13)
InChIKeyHXXMXQWNEASCJN-UHFFFAOYSA-N
XLogP2.37
TPSA49.83 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-methylidenehexanoic acid;zinc
CID 174824467
ethane;2-methylidenehexanoic acid
CID 162072915
2,2-dibutyl-5,5-dipropyl-1,4-dioxane
CID 151505286
2-methylidenedecanoic acid;2-methylideneundecanoic acid
CID 87527808
2,2-dibutyl-5,5-diethyl-1,4-dioxane
CID 151443761
2-hexadecyl-2-tetradecyloxirane
CID 71421731
magnesium;hydride;2-methylideneheptanoic acid
CID 174921756
2-methylidenebutanoic acid;2-methylidenehexanoic acid
CID 87730844
3-(2-butyloxiran-2-yl)propanal
CID 85307861
[(2S)-2-octyloxiran-2-yl]methanol
CID 11041465
[(2S)-2-tetradecyloxiran-2-yl]methanol
CID 11032940
2-methylidenepentanoic acid;hydrate
CID 88770361

Frequently Asked Questions

What is the IUPAC name of 4-(2-butyloxiran-2-yl)-2-methylidenebutanoic acid?
The IUPAC name of 4-(2-butyloxiran-2-yl)-2-methylidenebutanoic acid (CID 88548094) is 4-(2-butyloxiran-2-yl)-2-methylidenebutanoic acid.
What is the SMILES notation for 4-(2-butyloxiran-2-yl)-2-methylidenebutanoic acid?
The canonical SMILES for 4-(2-butyloxiran-2-yl)-2-methylidenebutanoic acid is C=C(CCC1(CCCC)CO1)C(=O)O.
What is the InChIKey of 4-(2-butyloxiran-2-yl)-2-methylidenebutanoic acid?
The InChIKey is HXXMXQWNEASCJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3/c1-3-4-6-11(8-14-11)7-5-9(2)10(12)13/h2-8H2,1H3,(H,12,13).
What are the key properties of 4-(2-butyloxiran-2-yl)-2-methylidenebutanoic acid?
4-(2-butyloxiran-2-yl)-2-methylidenebutanoic acid has a molecular weight of 198.26 g/mol, XLogP of 2.37, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-butyloxiran-2-yl)-2-methylidenebutanoic acid is sourced from PubChem (CID 88548094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).