(Z)-4-butoxy-4-oxobut-2-enoic acid;ethenyl acetate;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) prop-2-enoate

C25H38O8 — CID 66606567

IUPAC(Z)-4-butoxy-4-oxobut-2-enoic acid;ethenyl acetate;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) prop-2-enoate
SMILESC=CC(=O)OC1CC2CCC1(C)C2(C)C.C=COC(C)=O.CCCCOC(=O)/C=C\C(=O)O
InChIInChI=1S/C13H20O2.C8H12O4.C4H6O2/c1-5-11(14)15-10-8-9-6-7-13(10,4)12(9,2)3;1-2-3-6-12-8(11)5-4-7(9)10;1-3-6-4(2)5/h5,9-10H,1,6-8H2,2-4H3;4-5H,2-3,6H2,1H3,(H,9,10);3H,1H2,2H3/b;5-4-;
InChIKeyRJUQBWBZJJHOII-FXHNQCOHSA-N
MW466.57 g/mol
LogP4.59
Rot. Bonds8

About (Z)-4-butoxy-4-oxobut-2-enoic acid;ethenyl acetate;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) prop-2-enoate

(Z)-4-butoxy-4-oxobut-2-enoic acid;ethenyl acetate;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) prop-2-enoate (PubChem CID 66606567) has the molecular formula C25H38O8 and a molecular weight of 466.57 g/mol. Its IUPAC name is (Z)-4-butoxy-4-oxobut-2-enoic acid;ethenyl acetate;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) prop-2-enoate.

Molecular Properties

Compound Name(Z)-4-butoxy-4-oxobut-2-enoic acid;ethenyl acetate;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) prop-2-enoate
PubChem CID66606567
Molecular FormulaC25H38O8
Molecular Weight466.57 g/mol
Exact Mass466.26
IUPAC Name(Z)-4-butoxy-4-oxobut-2-enoic acid;ethenyl acetate;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) prop-2-enoate
SMILESC=CC(=O)OC1CC2CCC1(C)C2(C)C.C=COC(C)=O.CCCCOC(=O)/C=C\C(=O)O
InChIInChI=1S/C13H20O2.C8H12O4.C4H6O2/c1-5-11(14)15-10-8-9-6-7-13(10,4)12(9,2)3;1-2-3-6-12-8(11)5-4-7(9)10;1-3-6-4(2)5/h5,9-10H,1,6-8H2,2-4H3;4-5H,2-3,6H2,1H3,(H,9,10);3H,1H2,2H3/b;5-4-;
InChIKeyRJUQBWBZJJHOII-FXHNQCOHSA-N
XLogP4.59
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.57
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-4-oxo-4-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]but-2-enoic acid
CID 94860445
[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] prop-2-enoate
CID 904858
4-butoxy-4-oxobut-2-enoic acid;ethenyl acetate
CID 173368296
4-decoxy-4-oxobut-2-enoic acid;ethenyl acetate
CID 162224725
butyl prop-2-enoate;ethenyl acetate
CID 23373234
4-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]butyl prop-2-enoate
CID 175415960
acetic acid;[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] octanoate
CID 174817653
4-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]penta-2,4-dienoic acid
CID 87060059
prop-2-enoic acid;[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate
CID 174869515
butyl prop-2-enoate;ethenyl acetate;2-methylprop-2-enoic acid
CID 159202277
2-methylprop-2-enoic acid;1,7,7-trimethylbicyclo[2.2.1]heptane;[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate;[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] prop-2-enoate
CID 174941966
[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate
CID 66836214

Frequently Asked Questions

What is the IUPAC name of (Z)-4-butoxy-4-oxobut-2-enoic acid;ethenyl acetate;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) prop-2-enoate?
The IUPAC name of (Z)-4-butoxy-4-oxobut-2-enoic acid;ethenyl acetate;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) prop-2-enoate (CID 66606567) is (Z)-4-butoxy-4-oxobut-2-enoic acid;ethenyl acetate;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) prop-2-enoate.
What is the SMILES notation for (Z)-4-butoxy-4-oxobut-2-enoic acid;ethenyl acetate;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) prop-2-enoate?
The canonical SMILES for (Z)-4-butoxy-4-oxobut-2-enoic acid;ethenyl acetate;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) prop-2-enoate is C=CC(=O)OC1CC2CCC1(C)C2(C)C.C=COC(C)=O.CCCCOC(=O)/C=C\C(=O)O.
What is the InChIKey of (Z)-4-butoxy-4-oxobut-2-enoic acid;ethenyl acetate;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) prop-2-enoate?
The InChIKey is RJUQBWBZJJHOII-FXHNQCOHSA-N. The full InChI is InChI=1S/C13H20O2.C8H12O4.C4H6O2/c1-5-11(14)15-10-8-9-6-7-13(10,4)12(9,2)3;1-2-3-6-12-8(11)5-4-7(9)10;1-3-6-4(2)5/h5,9-10H,1,6-8H2,2-4H3;4-5H,2-3,6H2,1H3,(H,9,10);3H,1H2,2H3/b;5-4-;.
What are the key properties of (Z)-4-butoxy-4-oxobut-2-enoic acid;ethenyl acetate;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) prop-2-enoate?
(Z)-4-butoxy-4-oxobut-2-enoic acid;ethenyl acetate;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) prop-2-enoate has a molecular weight of 466.57 g/mol, XLogP of 4.59, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-butoxy-4-oxobut-2-enoic acid;ethenyl acetate;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) prop-2-enoate is sourced from PubChem (CID 66606567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).