2,2-bis(2-butoxy-2-oxoethyl)-3-methylidenebutanedioic acid

C17H26O8 — CID 22288994

IUPAC2,2-bis(2-butoxy-2-oxoethyl)-3-methylidenebutanedioic acid
SMILESC=C(C(=O)O)C(CC(=O)OCCCC)(CC(=O)OCCCC)C(=O)O
InChIInChI=1S/C17H26O8/c1-4-6-8-24-13(18)10-17(16(22)23,12(3)15(20)21)11-14(19)25-9-7-5-2/h3-11H2,1-2H3,(H,20,21)(H,22,23)
InChIKeyAXCLBZLCLCNVOU-UHFFFAOYSA-N
MW358.39 g/mol
LogP2.16
Rot. Bonds13

About 2,2-bis(2-butoxy-2-oxoethyl)-3-methylidenebutanedioic acid

2,2-bis(2-butoxy-2-oxoethyl)-3-methylidenebutanedioic acid (PubChem CID 22288994) has the molecular formula C17H26O8 and a molecular weight of 358.39 g/mol. Its IUPAC name is 2,2-bis(2-butoxy-2-oxoethyl)-3-methylidenebutanedioic acid.

Molecular Properties

Compound Name2,2-bis(2-butoxy-2-oxoethyl)-3-methylidenebutanedioic acid
PubChem CID22288994
Molecular FormulaC17H26O8
Molecular Weight358.39 g/mol
Exact Mass358.16
IUPAC Name2,2-bis(2-butoxy-2-oxoethyl)-3-methylidenebutanedioic acid
SMILESC=C(C(=O)O)C(CC(=O)OCCCC)(CC(=O)OCCCC)C(=O)O
InChIInChI=1S/C17H26O8/c1-4-6-8-24-13(18)10-17(16(22)23,12(3)15(20)21)11-14(19)25-9-7-5-2/h3-11H2,1-2H3,(H,20,21)(H,22,23)
InChIKeyAXCLBZLCLCNVOU-UHFFFAOYSA-N
XLogP2.16
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 2,2-bis(2-butoxy-2-oxoethyl)-3-methylidenebutanedioic acid?
The IUPAC name of 2,2-bis(2-butoxy-2-oxoethyl)-3-methylidenebutanedioic acid (CID 22288994) is 2,2-bis(2-butoxy-2-oxoethyl)-3-methylidenebutanedioic acid.
What is the SMILES notation for 2,2-bis(2-butoxy-2-oxoethyl)-3-methylidenebutanedioic acid?
The canonical SMILES for 2,2-bis(2-butoxy-2-oxoethyl)-3-methylidenebutanedioic acid is C=C(C(=O)O)C(CC(=O)OCCCC)(CC(=O)OCCCC)C(=O)O.
What is the InChIKey of 2,2-bis(2-butoxy-2-oxoethyl)-3-methylidenebutanedioic acid?
The InChIKey is AXCLBZLCLCNVOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O8/c1-4-6-8-24-13(18)10-17(16(22)23,12(3)15(20)21)11-14(19)25-9-7-5-2/h3-11H2,1-2H3,(H,20,21)(H,22,23).
What are the key properties of 2,2-bis(2-butoxy-2-oxoethyl)-3-methylidenebutanedioic acid?
2,2-bis(2-butoxy-2-oxoethyl)-3-methylidenebutanedioic acid has a molecular weight of 358.39 g/mol, XLogP of 2.16, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(2-butoxy-2-oxoethyl)-3-methylidenebutanedioic acid is sourced from PubChem (CID 22288994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).