(2R)-2-butoxy-3-methylidene-2-(2-methylpropyl)butanedioic acid

C13H22O5 — CID 20655022

IUPAC(2R)-2-butoxy-3-methylidene-2-(2-methylpropyl)butanedioic acid
SMILESC=C(C(=O)O)[C@@](CC(C)C)(OCCCC)C(=O)O
InChIInChI=1S/C13H22O5/c1-5-6-7-18-13(12(16)17,8-9(2)3)10(4)11(14)15/h9H,4-8H2,1-3H3,(H,14,15)(H,16,17)/t13-/m1/s1
InChIKeyAGAUBJASDZQFLF-CYBMUJFWSA-N
MW258.31 g/mol
LogP2.31
Rot. Bonds9

About (2R)-2-butoxy-3-methylidene-2-(2-methylpropyl)butanedioic acid

(2R)-2-butoxy-3-methylidene-2-(2-methylpropyl)butanedioic acid (PubChem CID 20655022) has the molecular formula C13H22O5 and a molecular weight of 258.31 g/mol. Its IUPAC name is (2R)-2-butoxy-3-methylidene-2-(2-methylpropyl)butanedioic acid.

Molecular Properties

Compound Name(2R)-2-butoxy-3-methylidene-2-(2-methylpropyl)butanedioic acid
PubChem CID20655022
Molecular FormulaC13H22O5
Molecular Weight258.31 g/mol
Exact Mass258.15
IUPAC Name(2R)-2-butoxy-3-methylidene-2-(2-methylpropyl)butanedioic acid
SMILESC=C(C(=O)O)[C@@](CC(C)C)(OCCCC)C(=O)O
InChIInChI=1S/C13H22O5/c1-5-6-7-18-13(12(16)17,8-9(2)3)10(4)11(14)15/h9H,4-8H2,1-3H3,(H,14,15)(H,16,17)/t13-/m1/s1
InChIKeyAGAUBJASDZQFLF-CYBMUJFWSA-N
XLogP2.31
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

3-butoxy-3-ethyl-2-methylidenepentanoic acid
CID 87115747
2-butoxy-2-propylpentanoic acid
CID 114989192
2,2-didecoxypropanoic acid
CID 101272673
4-hydroxy-2-methyl-2-octadecoxypentanoic acid
CID 88607524
2,4-dimethyloctan-4-yl hydrogen carbonate
CID 175223013
butyl prop-2-enoate;3,3-dimethyl-2-methylidenebutanoic acid
CID 158538861
1,1,3,3-tetrabutoxypropan-2-one
CID 546234
1-(1-butoxy-1-phosphorosoethoxy)butane
CID 54326502
5,5,5-tributoxy-2,4-dioxopentanoic acid
CID 141086850
4-butoxy-4-(2-butoxyethyl)-2,6-dimethylheptane
CID 174656248
2-dodecoxy-2-methyltetradecanoic acid
CID 88959462
2-hexoxy-2-methylpropanoic acid
CID 114989010

Frequently Asked Questions

What is the IUPAC name of (2R)-2-butoxy-3-methylidene-2-(2-methylpropyl)butanedioic acid?
The IUPAC name of (2R)-2-butoxy-3-methylidene-2-(2-methylpropyl)butanedioic acid (CID 20655022) is (2R)-2-butoxy-3-methylidene-2-(2-methylpropyl)butanedioic acid.
What is the SMILES notation for (2R)-2-butoxy-3-methylidene-2-(2-methylpropyl)butanedioic acid?
The canonical SMILES for (2R)-2-butoxy-3-methylidene-2-(2-methylpropyl)butanedioic acid is C=C(C(=O)O)[C@@](CC(C)C)(OCCCC)C(=O)O.
What is the InChIKey of (2R)-2-butoxy-3-methylidene-2-(2-methylpropyl)butanedioic acid?
The InChIKey is AGAUBJASDZQFLF-CYBMUJFWSA-N. The full InChI is InChI=1S/C13H22O5/c1-5-6-7-18-13(12(16)17,8-9(2)3)10(4)11(14)15/h9H,4-8H2,1-3H3,(H,14,15)(H,16,17)/t13-/m1/s1.
What are the key properties of (2R)-2-butoxy-3-methylidene-2-(2-methylpropyl)butanedioic acid?
(2R)-2-butoxy-3-methylidene-2-(2-methylpropyl)butanedioic acid has a molecular weight of 258.31 g/mol, XLogP of 2.31, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-butoxy-3-methylidene-2-(2-methylpropyl)butanedioic acid is sourced from PubChem (CID 20655022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).