2,2-bis[2-(2-butoxyethoxy)-2-oxoethyl]-3-methylidenebutanedioate

C21H32O10-2 — CID 22289309

IUPAC2,2-bis[2-(2-butoxyethoxy)-2-oxoethyl]-3-methylidenebutanedioate
SMILESC=C(C(=O)[O-])C(CC(=O)OCCOCCCC)(CC(=O)OCCOCCCC)C(=O)[O-]
InChIInChI=1S/C21H34O10/c1-4-6-8-28-10-12-30-17(22)14-21(20(26)27,16(3)19(24)25)15-18(23)31-13-11-29-9-7-5-2/h3-15H2,1-2H3,(H,24,25)(H,26,27)/p-2
InChIKeyDVAJSJSTMJXHPH-UHFFFAOYSA-L
MW444.48 g/mol
LogP-0.47
Rot. Bonds19

About 2,2-bis[2-(2-butoxyethoxy)-2-oxoethyl]-3-methylidenebutanedioate

2,2-bis[2-(2-butoxyethoxy)-2-oxoethyl]-3-methylidenebutanedioate (PubChem CID 22289309) has the molecular formula C21H32O10-2 and a molecular weight of 444.48 g/mol. Its IUPAC name is 2,2-bis[2-(2-butoxyethoxy)-2-oxoethyl]-3-methylidenebutanedioate.

Molecular Properties

Compound Name2,2-bis[2-(2-butoxyethoxy)-2-oxoethyl]-3-methylidenebutanedioate
PubChem CID22289309
Molecular FormulaC21H32O10-2
Molecular Weight444.48 g/mol
Exact Mass444.20
IUPAC Name2,2-bis[2-(2-butoxyethoxy)-2-oxoethyl]-3-methylidenebutanedioate
SMILESC=C(C(=O)[O-])C(CC(=O)OCCOCCCC)(CC(=O)OCCOCCCC)C(=O)[O-]
InChIInChI=1S/C21H34O10/c1-4-6-8-28-10-12-30-17(22)14-21(20(26)27,16(3)19(24)25)15-18(23)31-13-11-29-9-7-5-2/h3-15H2,1-2H3,(H,24,25)(H,26,27)/p-2
InChIKeyDVAJSJSTMJXHPH-UHFFFAOYSA-L
XLogP-0.47
TPSA151.32 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.48
LogP ≤ 5-0.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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

2-[2-(2-ethoxyethoxy)-2-oxoethyl]-2-ethyl-3-methylidenebutanedioate
CID 22289159
2-(2-ethoxy-2-oxoethyl)-2-(2-methoxyethyl)-3-methylidenebutanedioate
CID 22289137
3-methylidene-2,2-bis[2-oxo-2-(2-propoxyethoxy)ethyl]butanedioic acid
CID 22289675
2-butoxyethyl 2-aminoacetate
CID 61304060
2-(2-butoxyethoxy)ethyl pentanoate
CID 57063058
tris[2-(2-butoxyethoxy)ethyl] 2-methoxypropane-1,2,3-tricarboxylate
CID 142701626
2-(2-ethoxyethyl)-3-methylidene-2-(2-oxohexyl)butanedioate
CID 22289221
2-(2-butoxyethoxy)ethyl 2-chloroacetate
CID 13259947
bis(2-butoxyethyl) 2-methylidenepropanedioate
CID 156690471
2-butoxyethyl acetate;silver
CID 87311971
bis[2-(2-butoxyethoxy)ethyl] oxalate
CID 3521781
2-(2-butoxyethoxy)ethyl octadecanoate
CID 3022830

Frequently Asked Questions

What is the IUPAC name of 2,2-bis[2-(2-butoxyethoxy)-2-oxoethyl]-3-methylidenebutanedioate?
The IUPAC name of 2,2-bis[2-(2-butoxyethoxy)-2-oxoethyl]-3-methylidenebutanedioate (CID 22289309) is 2,2-bis[2-(2-butoxyethoxy)-2-oxoethyl]-3-methylidenebutanedioate.
What is the SMILES notation for 2,2-bis[2-(2-butoxyethoxy)-2-oxoethyl]-3-methylidenebutanedioate?
The canonical SMILES for 2,2-bis[2-(2-butoxyethoxy)-2-oxoethyl]-3-methylidenebutanedioate is C=C(C(=O)[O-])C(CC(=O)OCCOCCCC)(CC(=O)OCCOCCCC)C(=O)[O-].
What is the InChIKey of 2,2-bis[2-(2-butoxyethoxy)-2-oxoethyl]-3-methylidenebutanedioate?
The InChIKey is DVAJSJSTMJXHPH-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H34O10/c1-4-6-8-28-10-12-30-17(22)14-21(20(26)27,16(3)19(24)25)15-18(23)31-13-11-29-9-7-5-2/h3-15H2,1-2H3,(H,24,25)(H,26,27)/p-2.
What are the key properties of 2,2-bis[2-(2-butoxyethoxy)-2-oxoethyl]-3-methylidenebutanedioate?
2,2-bis[2-(2-butoxyethoxy)-2-oxoethyl]-3-methylidenebutanedioate has a molecular weight of 444.48 g/mol, XLogP of -0.47, 19 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis[2-(2-butoxyethoxy)-2-oxoethyl]-3-methylidenebutanedioate is sourced from PubChem (CID 22289309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).