4-butoxycarbonylpenta-2,4-dienoic acid;ethenyl acetate

C14H20O6 — CID 87783629

IUPAC4-butoxycarbonylpenta-2,4-dienoic acid;ethenyl acetate
SMILESC=C(C=CC(=O)O)C(=O)OCCCC.C=COC(C)=O
InChIInChI=1S/C10H14O4.C4H6O2/c1-3-4-7-14-10(13)8(2)5-6-9(11)12;1-3-6-4(2)5/h5-6H,2-4,7H2,1H3,(H,11,12);3H,1H2,2H3
InChIKeyHMXXYJLAWCTKSQ-UHFFFAOYSA-N
MW284.31 g/mol
LogP2.22
Rot. Bonds7

About 4-butoxycarbonylpenta-2,4-dienoic acid;ethenyl acetate

4-butoxycarbonylpenta-2,4-dienoic acid;ethenyl acetate (PubChem CID 87783629) has the molecular formula C14H20O6 and a molecular weight of 284.31 g/mol. Its IUPAC name is 4-butoxycarbonylpenta-2,4-dienoic acid;ethenyl acetate.

Molecular Properties

Compound Name4-butoxycarbonylpenta-2,4-dienoic acid;ethenyl acetate
PubChem CID87783629
Molecular FormulaC14H20O6
Molecular Weight284.31 g/mol
Exact Mass284.13
IUPAC Name4-butoxycarbonylpenta-2,4-dienoic acid;ethenyl acetate
SMILESC=C(C=CC(=O)O)C(=O)OCCCC.C=COC(C)=O
InChIInChI=1S/C10H14O4.C4H6O2/c1-3-4-7-14-10(13)8(2)5-6-9(11)12;1-3-6-4(2)5/h5-6H,2-4,7H2,1H3,(H,11,12);3H,1H2,2H3
InChIKeyHMXXYJLAWCTKSQ-UHFFFAOYSA-N
XLogP2.22
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

buta-1,3-diene;4-butoxycarbonylpenta-2,4-dienoic acid
CID 88761421
4-butoxy-4-oxobut-2-enoic acid;ethenyl acetate
CID 173368296
4-hexoxycarbonylpenta-2,4-dienoic acid
CID 54259097
4-decoxy-4-oxobut-2-enoic acid;ethenyl acetate
CID 162224725
butyl prop-2-enoate;ethenyl acetate
CID 23373234
butyl prop-2-enoate;ethenyl acetate;2-methylprop-2-enoic acid
CID 159202277
ethenyl acetate;hexadecyl 2-methylprop-2-enoate
CID 174850858
ethenyl acetate;tetradecyl 2-methylprop-2-enoate
CID 175063005
ethenyl acetate;octadecyl 2-methylprop-2-enoate
CID 159374874
bis((Z)-but-2-enedioic acid);ethenyl acetate
CID 172778933
(Z)-but-2-enedioic acid;ethene;ethenyl acetate
CID 174897820
butyl prop-2-enoate;ethenyl acetate;2-hydroxyethyl prop-2-enoate
CID 158722380

Frequently Asked Questions

What is the IUPAC name of 4-butoxycarbonylpenta-2,4-dienoic acid;ethenyl acetate?
The IUPAC name of 4-butoxycarbonylpenta-2,4-dienoic acid;ethenyl acetate (CID 87783629) is 4-butoxycarbonylpenta-2,4-dienoic acid;ethenyl acetate.
What is the SMILES notation for 4-butoxycarbonylpenta-2,4-dienoic acid;ethenyl acetate?
The canonical SMILES for 4-butoxycarbonylpenta-2,4-dienoic acid;ethenyl acetate is C=C(C=CC(=O)O)C(=O)OCCCC.C=COC(C)=O.
What is the InChIKey of 4-butoxycarbonylpenta-2,4-dienoic acid;ethenyl acetate?
The InChIKey is HMXXYJLAWCTKSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O4.C4H6O2/c1-3-4-7-14-10(13)8(2)5-6-9(11)12;1-3-6-4(2)5/h5-6H,2-4,7H2,1H3,(H,11,12);3H,1H2,2H3.
What are the key properties of 4-butoxycarbonylpenta-2,4-dienoic acid;ethenyl acetate?
4-butoxycarbonylpenta-2,4-dienoic acid;ethenyl acetate has a molecular weight of 284.31 g/mol, XLogP of 2.22, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxycarbonylpenta-2,4-dienoic acid;ethenyl acetate is sourced from PubChem (CID 87783629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).