butyl (2Z)-2-acetyloxypenta-2,4-dienoate

C11H16O4 — CID 142643743

IUPACbutyl (2Z)-2-acetyloxypenta-2,4-dienoate
SMILESC=C/C=C(\OC(C)=O)C(=O)OCCCC
InChIInChI=1S/C11H16O4/c1-4-6-8-14-11(13)10(7-5-2)15-9(3)12/h5,7H,2,4,6,8H2,1,3H3/b10-7-
InChIKeyXDZQEFBXCMFNBR-YFHOEESVSA-N
MW212.25 g/mol
LogP1.96
Rot. Bonds6

About butyl (2Z)-2-acetyloxypenta-2,4-dienoate

butyl (2Z)-2-acetyloxypenta-2,4-dienoate (PubChem CID 142643743) has the molecular formula C11H16O4 and a molecular weight of 212.25 g/mol. Its IUPAC name is butyl (2Z)-2-acetyloxypenta-2,4-dienoate.

Molecular Properties

Compound Namebutyl (2Z)-2-acetyloxypenta-2,4-dienoate
PubChem CID142643743
Molecular FormulaC11H16O4
Molecular Weight212.25 g/mol
Exact Mass212.10
IUPAC Namebutyl (2Z)-2-acetyloxypenta-2,4-dienoate
SMILESC=C/C=C(\OC(C)=O)C(=O)OCCCC
InChIInChI=1S/C11H16O4/c1-4-6-8-14-11(13)10(7-5-2)15-9(3)12/h5,7H,2,4,6,8H2,1,3H3/b10-7-
InChIKeyXDZQEFBXCMFNBR-YFHOEESVSA-N
XLogP1.96
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

[(1Z)-1-octadecoxybuta-1,3-dienyl] acetate
CID 141066572
pentyl (2E)-2-ethenylpenta-2,4-dienoate
CID 144992758
acetic acid;dibutyl oxalate
CID 175057200
dibutyl (Z)-2,3-dimethylbut-2-enedioate
CID 87788407
dibutyl 2-ethyl-3-methylbut-2-enedioate
CID 123808733
butyl (2Z)-3-hydroxy-2-methylpenta-2,4-dienoate
CID 142744070
butyl 2-methylprop-2-enoate;λ2-stannane
CID 173448670
butyl 2-methylprop-2-enoate;methane
CID 159646333
buta-1,3-diene;butyl hydrogen carbonate
CID 87173183
butyl acetate;butyl propanoate
CID 146454532
butyl 2-methylprop-2-enoate;ethene
CID 158758814
butan-2-one;butyl prop-2-enoate
CID 88737685

Frequently Asked Questions

What is the IUPAC name of butyl (2Z)-2-acetyloxypenta-2,4-dienoate?
The IUPAC name of butyl (2Z)-2-acetyloxypenta-2,4-dienoate (CID 142643743) is butyl (2Z)-2-acetyloxypenta-2,4-dienoate.
What is the SMILES notation for butyl (2Z)-2-acetyloxypenta-2,4-dienoate?
The canonical SMILES for butyl (2Z)-2-acetyloxypenta-2,4-dienoate is C=C/C=C(\OC(C)=O)C(=O)OCCCC.
What is the InChIKey of butyl (2Z)-2-acetyloxypenta-2,4-dienoate?
The InChIKey is XDZQEFBXCMFNBR-YFHOEESVSA-N. The full InChI is InChI=1S/C11H16O4/c1-4-6-8-14-11(13)10(7-5-2)15-9(3)12/h5,7H,2,4,6,8H2,1,3H3/b10-7-.
What are the key properties of butyl (2Z)-2-acetyloxypenta-2,4-dienoate?
butyl (2Z)-2-acetyloxypenta-2,4-dienoate has a molecular weight of 212.25 g/mol, XLogP of 1.96, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (2Z)-2-acetyloxypenta-2,4-dienoate is sourced from PubChem (CID 142643743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).