acetic acid;ethenyl 5-ethoxy-2-methylpent-2-enoate

C12H20O5 — CID 174587299

IUPACacetic acid;ethenyl 5-ethoxy-2-methylpent-2-enoate
SMILESC=COC(=O)C(C)=CCCOCC.CC(=O)O
InChIInChI=1S/C10H16O3.C2H4O2/c1-4-12-8-6-7-9(3)10(11)13-5-2;1-2(3)4/h5,7H,2,4,6,8H2,1,3H3;1H3,(H,3,4)
InChIKeyPPEJTVICBNMHOJ-UHFFFAOYSA-N
MW244.29 g/mol
LogP2.14
Rot. Bonds6

About acetic acid;ethenyl 5-ethoxy-2-methylpent-2-enoate

acetic acid;ethenyl 5-ethoxy-2-methylpent-2-enoate (PubChem CID 174587299) has the molecular formula C12H20O5 and a molecular weight of 244.29 g/mol. Its IUPAC name is acetic acid;ethenyl 5-ethoxy-2-methylpent-2-enoate.

Molecular Properties

Compound Nameacetic acid;ethenyl 5-ethoxy-2-methylpent-2-enoate
PubChem CID174587299
Molecular FormulaC12H20O5
Molecular Weight244.29 g/mol
Exact Mass244.13
IUPAC Nameacetic acid;ethenyl 5-ethoxy-2-methylpent-2-enoate
SMILESC=COC(=O)C(C)=CCCOCC.CC(=O)O
InChIInChI=1S/C10H16O3.C2H4O2/c1-4-12-8-6-7-9(3)10(11)13-5-2;1-2(3)4/h5,7H,2,4,6,8H2,1,3H3;1H3,(H,3,4)
InChIKeyPPEJTVICBNMHOJ-UHFFFAOYSA-N
XLogP2.14
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 52.14
H-Bond Donors ≤ 51
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'}

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Related Compounds

5-ethoxy-2-methylpent-2-enoic acid;ethyl 2-methylprop-2-enoate
CID 159729985
(E)-5-(2-ethoxyethoxy)-2-methylpent-2-enamide
CID 87862268
(E)-6-ethoxy-2-methylhex-2-enoic acid
CID 87120210
2-methyl-5-pent-4-enoxypent-2-enoic acid
CID 90804613
acetic acid;ethoxyethane;prop-1-ene
CID 87985609
acetic acid;methyl 2-(3-ethoxypropylidene)-3,5-dioxohexanoate
CID 174585165
ethenyl acetate;2-[2-(2-ethoxyethoxy)ethoxy]acetic acid
CID 174540877
2-ethoxyethyl 2-methyl-5-phenoxypent-2-enoate
CID 174222574
2-methyl-5-(2-propoxyethoxy)pent-2-enoic acid
CID 123853620
ethyl (E)-2-methyl-5-phenylmethoxypent-2-enoate
CID 11265152
ethyl 2-methyl-5-phenylmethoxypent-2-enoate
CID 71337058
ethenyl 2-methyl-3-silylprop-2-enoate
CID 173461885

Frequently Asked Questions

What is the IUPAC name of acetic acid;ethenyl 5-ethoxy-2-methylpent-2-enoate?
The IUPAC name of acetic acid;ethenyl 5-ethoxy-2-methylpent-2-enoate (CID 174587299) is acetic acid;ethenyl 5-ethoxy-2-methylpent-2-enoate.
What is the SMILES notation for acetic acid;ethenyl 5-ethoxy-2-methylpent-2-enoate?
The canonical SMILES for acetic acid;ethenyl 5-ethoxy-2-methylpent-2-enoate is C=COC(=O)C(C)=CCCOCC.CC(=O)O.
What is the InChIKey of acetic acid;ethenyl 5-ethoxy-2-methylpent-2-enoate?
The InChIKey is PPEJTVICBNMHOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O3.C2H4O2/c1-4-12-8-6-7-9(3)10(11)13-5-2;1-2(3)4/h5,7H,2,4,6,8H2,1,3H3;1H3,(H,3,4).
What are the key properties of acetic acid;ethenyl 5-ethoxy-2-methylpent-2-enoate?
acetic acid;ethenyl 5-ethoxy-2-methylpent-2-enoate has a molecular weight of 244.29 g/mol, XLogP of 2.14, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;ethenyl 5-ethoxy-2-methylpent-2-enoate is sourced from PubChem (CID 174587299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).