3-methylidene-2,2-bis[2-oxo-2-(2-propoxyethoxy)ethyl]butanedioic acid

C19H30O10 — CID 22289675

IUPAC3-methylidene-2,2-bis[2-oxo-2-(2-propoxyethoxy)ethyl]butanedioic acid
SMILESC=C(C(=O)O)C(CC(=O)OCCOCCC)(CC(=O)OCCOCCC)C(=O)O
InChIInChI=1S/C19H30O10/c1-4-6-26-8-10-28-15(20)12-19(18(24)25,14(3)17(22)23)13-16(21)29-11-9-27-7-5-2/h3-13H2,1-2H3,(H,22,23)(H,24,25)
InChIKeySUZISSDCSMFSKG-UHFFFAOYSA-N
MW418.44 g/mol
LogP1.42
Rot. Bonds17

About 3-methylidene-2,2-bis[2-oxo-2-(2-propoxyethoxy)ethyl]butanedioic acid

3-methylidene-2,2-bis[2-oxo-2-(2-propoxyethoxy)ethyl]butanedioic acid (PubChem CID 22289675) has the molecular formula C19H30O10 and a molecular weight of 418.44 g/mol. Its IUPAC name is 3-methylidene-2,2-bis[2-oxo-2-(2-propoxyethoxy)ethyl]butanedioic acid.

Molecular Properties

Compound Name3-methylidene-2,2-bis[2-oxo-2-(2-propoxyethoxy)ethyl]butanedioic acid
PubChem CID22289675
Molecular FormulaC19H30O10
Molecular Weight418.44 g/mol
Exact Mass418.18
IUPAC Name3-methylidene-2,2-bis[2-oxo-2-(2-propoxyethoxy)ethyl]butanedioic acid
SMILESC=C(C(=O)O)C(CC(=O)OCCOCCC)(CC(=O)OCCOCCC)C(=O)O
InChIInChI=1S/C19H30O10/c1-4-6-26-8-10-28-15(20)12-19(18(24)25,14(3)17(22)23)13-16(21)29-11-9-27-7-5-2/h3-13H2,1-2H3,(H,22,23)(H,24,25)
InChIKeySUZISSDCSMFSKG-UHFFFAOYSA-N
XLogP1.42
TPSA145.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.44
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-bis[2-(2-methoxyethoxy)-2-oxoethyl]-3-methylidenebutanedioic acid
CID 22289515
2-[2-(2-ethoxyethoxy)-2-oxoethyl]-2-(2-ethoxyethyl)-3-methylidenebutanedioic acid
CID 22289026
2,2-bis[2-(2-butoxyethoxy)-2-oxoethyl]-3-methylidenebutanedioate
CID 22289309
2-[2-(2-propoxyethoxy)ethoxy]ethyl propanoate
CID 87832523
2-[2-(2-ethoxyethoxy)-2-oxoethyl]-2-ethyl-3-methylidenebutanedioate
CID 22289159
2-hydroxy-4-oxo-2-(2-oxo-2-propoxyethyl)-4-propoxybutanoic acid
CID 57202719
propyl 3,3-dimethyl-5-propoxypentanoate
CID 153309922
2-propoxyethyl 3-(tert-butylamino)propanoate
CID 63685785
2-[2-(2-propoxyethoxy)ethoxy]ethyl carbamate
CID 177163981
2-[2-[2-(2-propanoyloxyethoxy)ethoxy]ethoxy]ethyl propanoate
CID 87481595
2-[2-(2-methylprop-2-enoyloxy)ethyl]but-3-ene-1,2,3-tricarboxylic acid
CID 90808547
3-[2-oxo-2-(2-propoxyethoxy)ethyl]sulfinylpropanoic acid
CID 123114382

Frequently Asked Questions

What is the IUPAC name of 3-methylidene-2,2-bis[2-oxo-2-(2-propoxyethoxy)ethyl]butanedioic acid?
The IUPAC name of 3-methylidene-2,2-bis[2-oxo-2-(2-propoxyethoxy)ethyl]butanedioic acid (CID 22289675) is 3-methylidene-2,2-bis[2-oxo-2-(2-propoxyethoxy)ethyl]butanedioic acid.
What is the SMILES notation for 3-methylidene-2,2-bis[2-oxo-2-(2-propoxyethoxy)ethyl]butanedioic acid?
The canonical SMILES for 3-methylidene-2,2-bis[2-oxo-2-(2-propoxyethoxy)ethyl]butanedioic acid is C=C(C(=O)O)C(CC(=O)OCCOCCC)(CC(=O)OCCOCCC)C(=O)O.
What is the InChIKey of 3-methylidene-2,2-bis[2-oxo-2-(2-propoxyethoxy)ethyl]butanedioic acid?
The InChIKey is SUZISSDCSMFSKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O10/c1-4-6-26-8-10-28-15(20)12-19(18(24)25,14(3)17(22)23)13-16(21)29-11-9-27-7-5-2/h3-13H2,1-2H3,(H,22,23)(H,24,25).
What are the key properties of 3-methylidene-2,2-bis[2-oxo-2-(2-propoxyethoxy)ethyl]butanedioic acid?
3-methylidene-2,2-bis[2-oxo-2-(2-propoxyethoxy)ethyl]butanedioic acid has a molecular weight of 418.44 g/mol, XLogP of 1.42, 17 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylidene-2,2-bis[2-oxo-2-(2-propoxyethoxy)ethyl]butanedioic acid is sourced from PubChem (CID 22289675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).