(Z)-4-[2,2-bis(prop-2-enoxymethyl)butoxy]-4-oxobut-2-enoic acid

C16H24O6 — CID 21117860

IUPAC(Z)-4-[2,2-bis(prop-2-enoxymethyl)butoxy]-4-oxobut-2-enoic acid
SMILESC=CCOCC(CC)(COCC=C)COC(=O)/C=C\C(=O)O
InChIInChI=1S/C16H24O6/c1-4-9-20-11-16(6-3,12-21-10-5-2)13-22-15(19)8-7-14(17)18/h4-5,7-8H,1-2,6,9-13H2,3H3,(H,17,18)/b8-7-
InChIKeyUFCISMKNGKHPKI-FPLPWBNLSA-N
MW312.36 g/mol
LogP1.97
Rot. Bonds13

About (Z)-4-[2,2-bis(prop-2-enoxymethyl)butoxy]-4-oxobut-2-enoic acid

(Z)-4-[2,2-bis(prop-2-enoxymethyl)butoxy]-4-oxobut-2-enoic acid (PubChem CID 21117860) has the molecular formula C16H24O6 and a molecular weight of 312.36 g/mol. Its IUPAC name is (Z)-4-[2,2-bis(prop-2-enoxymethyl)butoxy]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-[2,2-bis(prop-2-enoxymethyl)butoxy]-4-oxobut-2-enoic acid
PubChem CID21117860
Molecular FormulaC16H24O6
Molecular Weight312.36 g/mol
Exact Mass312.16
IUPAC Name(Z)-4-[2,2-bis(prop-2-enoxymethyl)butoxy]-4-oxobut-2-enoic acid
SMILESC=CCOCC(CC)(COCC=C)COC(=O)/C=C\C(=O)O
InChIInChI=1S/C16H24O6/c1-4-9-20-11-16(6-3,12-21-10-5-2)13-22-15(19)8-7-14(17)18/h4-5,7-8H,1-2,6,9-13H2,3H3,(H,17,18)/b8-7-
InChIKeyUFCISMKNGKHPKI-FPLPWBNLSA-N
XLogP1.97
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.36
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[2,2-bis(prop-2-enoxymethyl)butoxy]-2-hydroxy-4-oxobutanoic acid
CID 90473270
[2,2-bis(prop-2-enoxymethyl)-3-prop-2-enoyloxypropyl] prop-2-enoate
CID 155625651
4-[2-(3-carboxyprop-2-enoyloxymethyl)-3-hydroxy-2-(hydroxymethyl)propoxy]-4-oxobut-2-enoic acid
CID 54510502
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;3-prop-2-enoxy-2,2-bis(prop-2-enoxymethyl)propan-1-ol
CID 88725463
1-[2,2-bis(prop-2-enoxymethyl)butoxy]-3-methylbut-3-en-2-one
CID 20740943
2,2-bis(prop-2-enoyloxymethyl)butyl prop-2-enoate;hepta-2,5-dienediamide
CID 90247760
2-ethyl-2-(prop-2-enoxymethyl)propane-1,3-diol;hexanedioic acid
CID 6454241
2,2-bis(prop-2-enoxymethyl)butan-1-ol;titanium(3+)
CID 175725412
2,2-bis(prop-2-enoyloxymethyl)butyl prop-2-enoate;methane;4-prop-2-enoyloxybutyl prop-2-enoate;2-prop-2-enoyloxyethyl prop-2-enoate
CID 161238542
2,2-bis(prop-2-enoyloxymethyl)butyl but-3-enoate
CID 166944180
diethyl but-2-enedioate;4-ethoxy-4-oxobut-2-enoic acid
CID 158661687
3-(7-bicyclo[4.2.0]octa-1,3,5,7-tetraenyl)prop-2-enoic acid;2,2-bis(prop-2-enoxymethyl)butan-1-ol
CID 131737170

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[2,2-bis(prop-2-enoxymethyl)butoxy]-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-[2,2-bis(prop-2-enoxymethyl)butoxy]-4-oxobut-2-enoic acid (CID 21117860) is (Z)-4-[2,2-bis(prop-2-enoxymethyl)butoxy]-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-[2,2-bis(prop-2-enoxymethyl)butoxy]-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-[2,2-bis(prop-2-enoxymethyl)butoxy]-4-oxobut-2-enoic acid is C=CCOCC(CC)(COCC=C)COC(=O)/C=C\C(=O)O.
What is the InChIKey of (Z)-4-[2,2-bis(prop-2-enoxymethyl)butoxy]-4-oxobut-2-enoic acid?
The InChIKey is UFCISMKNGKHPKI-FPLPWBNLSA-N. The full InChI is InChI=1S/C16H24O6/c1-4-9-20-11-16(6-3,12-21-10-5-2)13-22-15(19)8-7-14(17)18/h4-5,7-8H,1-2,6,9-13H2,3H3,(H,17,18)/b8-7-.
What are the key properties of (Z)-4-[2,2-bis(prop-2-enoxymethyl)butoxy]-4-oxobut-2-enoic acid?
(Z)-4-[2,2-bis(prop-2-enoxymethyl)butoxy]-4-oxobut-2-enoic acid has a molecular weight of 312.36 g/mol, XLogP of 1.97, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[2,2-bis(prop-2-enoxymethyl)butoxy]-4-oxobut-2-enoic acid is sourced from PubChem (CID 21117860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).