2-methylidene-4-[2-(3-methylpentan-3-yloxy)-2-oxoethyl]pentanedioic acid

C14H22O6 — CID 88596374

IUPAC2-methylidene-4-[2-(3-methylpentan-3-yloxy)-2-oxoethyl]pentanedioic acid
SMILESC=C(CC(CC(=O)OC(C)(CC)CC)C(=O)O)C(=O)O
InChIInChI=1S/C14H22O6/c1-5-14(4,6-2)20-11(15)8-10(13(18)19)7-9(3)12(16)17/h10H,3,5-8H2,1-2,4H3,(H,16,17)(H,18,19)
InChIKeyMDROFMLBOYHHJX-UHFFFAOYSA-N
MW286.32 g/mol
LogP2.23
Rot. Bonds9

About 2-methylidene-4-[2-(3-methylpentan-3-yloxy)-2-oxoethyl]pentanedioic acid

2-methylidene-4-[2-(3-methylpentan-3-yloxy)-2-oxoethyl]pentanedioic acid (PubChem CID 88596374) has the molecular formula C14H22O6 and a molecular weight of 286.32 g/mol. Its IUPAC name is 2-methylidene-4-[2-(3-methylpentan-3-yloxy)-2-oxoethyl]pentanedioic acid.

Molecular Properties

Compound Name2-methylidene-4-[2-(3-methylpentan-3-yloxy)-2-oxoethyl]pentanedioic acid
PubChem CID88596374
Molecular FormulaC14H22O6
Molecular Weight286.32 g/mol
Exact Mass286.14
IUPAC Name2-methylidene-4-[2-(3-methylpentan-3-yloxy)-2-oxoethyl]pentanedioic acid
SMILESC=C(CC(CC(=O)OC(C)(CC)CC)C(=O)O)C(=O)O
InChIInChI=1S/C14H22O6/c1-5-14(4,6-2)20-11(15)8-10(13(18)19)7-9(3)12(16)17/h10H,3,5-8H2,1-2,4H3,(H,16,17)(H,18,19)
InChIKeyMDROFMLBOYHHJX-UHFFFAOYSA-N
XLogP2.23
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.32
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methylidene-4-[2-(3-methylpentan-3-yloxy)-2-oxoethyl]pentanedioic acid?
The IUPAC name of 2-methylidene-4-[2-(3-methylpentan-3-yloxy)-2-oxoethyl]pentanedioic acid (CID 88596374) is 2-methylidene-4-[2-(3-methylpentan-3-yloxy)-2-oxoethyl]pentanedioic acid.
What is the SMILES notation for 2-methylidene-4-[2-(3-methylpentan-3-yloxy)-2-oxoethyl]pentanedioic acid?
The canonical SMILES for 2-methylidene-4-[2-(3-methylpentan-3-yloxy)-2-oxoethyl]pentanedioic acid is C=C(CC(CC(=O)OC(C)(CC)CC)C(=O)O)C(=O)O.
What is the InChIKey of 2-methylidene-4-[2-(3-methylpentan-3-yloxy)-2-oxoethyl]pentanedioic acid?
The InChIKey is MDROFMLBOYHHJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O6/c1-5-14(4,6-2)20-11(15)8-10(13(18)19)7-9(3)12(16)17/h10H,3,5-8H2,1-2,4H3,(H,16,17)(H,18,19).
What are the key properties of 2-methylidene-4-[2-(3-methylpentan-3-yloxy)-2-oxoethyl]pentanedioic acid?
2-methylidene-4-[2-(3-methylpentan-3-yloxy)-2-oxoethyl]pentanedioic acid has a molecular weight of 286.32 g/mol, XLogP of 2.23, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylidene-4-[2-(3-methylpentan-3-yloxy)-2-oxoethyl]pentanedioic acid is sourced from PubChem (CID 88596374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).