butyl prop-2-enoate;ethenyl acetate;2-hydroxyethyl prop-2-enoate

C16H26O7 — CID 158722380

IUPACbutyl prop-2-enoate;ethenyl acetate;2-hydroxyethyl prop-2-enoate
SMILESC=CC(=O)OCCCC.C=CC(=O)OCCO.C=COC(C)=O
InChIInChI=1S/C7H12O2.C5H8O3.C4H6O2/c1-3-5-6-9-7(8)4-2;1-2-5(7)8-4-3-6;1-3-6-4(2)5/h4H,2-3,5-6H2,1H3;2,6H,1,3-4H2;3H,1H2,2H3
InChIKeyIKBONCGATIMAFF-UHFFFAOYSA-N
MW330.38 g/mol
LogP1.92
Rot. Bonds8

About butyl prop-2-enoate;ethenyl acetate;2-hydroxyethyl prop-2-enoate

butyl prop-2-enoate;ethenyl acetate;2-hydroxyethyl prop-2-enoate (PubChem CID 158722380) has the molecular formula C16H26O7 and a molecular weight of 330.38 g/mol. Its IUPAC name is butyl prop-2-enoate;ethenyl acetate;2-hydroxyethyl prop-2-enoate.

Molecular Properties

Compound Namebutyl prop-2-enoate;ethenyl acetate;2-hydroxyethyl prop-2-enoate
PubChem CID158722380
Molecular FormulaC16H26O7
Molecular Weight330.38 g/mol
Exact Mass330.17
IUPAC Namebutyl prop-2-enoate;ethenyl acetate;2-hydroxyethyl prop-2-enoate
SMILESC=CC(=O)OCCCC.C=CC(=O)OCCO.C=COC(C)=O
InChIInChI=1S/C7H12O2.C5H8O3.C4H6O2/c1-3-5-6-9-7(8)4-2;1-2-5(7)8-4-3-6;1-3-6-4(2)5/h4H,2-3,5-6H2,1H3;2,6H,1,3-4H2;3H,1H2,2H3
InChIKeyIKBONCGATIMAFF-UHFFFAOYSA-N
XLogP1.92
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 51.92
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

butyl prop-2-enoate;ethenyl acetate
CID 23373234
ethenyl acetate;octyl prop-2-enoate
CID 22497770
butyl prop-2-enoate;ethenyl acetate;2-methylprop-2-enoic acid
CID 159202277
but-1-ene;butyl prop-2-enoate;2-hydroxyethyl prop-2-enoate;3-hydroxypropyl prop-2-enoate
CID 173080740
butyl prop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate
CID 23051015
4-butoxy-4-oxobut-2-enoic acid;ethenyl acetate
CID 173368296
butyl prop-2-enoate;2-hydroxyethyl prop-2-enoate;methoxymethyl prop-2-enoate
CID 118092284
2-hydroxyethyl prop-2-enoate;3-hydroxypropyl prop-2-enoate
CID 87909374
decan-1-ol;decyl prop-2-enoate
CID 158001479
butan-2-one;butyl prop-2-enoate
CID 88737685
acetic acid;butyl prop-2-enoate;prop-2-enoic acid
CID 159700661
butyl prop-2-enoate;ethyl prop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate
CID 159958630

Frequently Asked Questions

What is the IUPAC name of butyl prop-2-enoate;ethenyl acetate;2-hydroxyethyl prop-2-enoate?
The IUPAC name of butyl prop-2-enoate;ethenyl acetate;2-hydroxyethyl prop-2-enoate (CID 158722380) is butyl prop-2-enoate;ethenyl acetate;2-hydroxyethyl prop-2-enoate.
What is the SMILES notation for butyl prop-2-enoate;ethenyl acetate;2-hydroxyethyl prop-2-enoate?
The canonical SMILES for butyl prop-2-enoate;ethenyl acetate;2-hydroxyethyl prop-2-enoate is C=CC(=O)OCCCC.C=CC(=O)OCCO.C=COC(C)=O.
What is the InChIKey of butyl prop-2-enoate;ethenyl acetate;2-hydroxyethyl prop-2-enoate?
The InChIKey is IKBONCGATIMAFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2.C5H8O3.C4H6O2/c1-3-5-6-9-7(8)4-2;1-2-5(7)8-4-3-6;1-3-6-4(2)5/h4H,2-3,5-6H2,1H3;2,6H,1,3-4H2;3H,1H2,2H3.
What are the key properties of butyl prop-2-enoate;ethenyl acetate;2-hydroxyethyl prop-2-enoate?
butyl prop-2-enoate;ethenyl acetate;2-hydroxyethyl prop-2-enoate has a molecular weight of 330.38 g/mol, XLogP of 1.92, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl prop-2-enoate;ethenyl acetate;2-hydroxyethyl prop-2-enoate is sourced from PubChem (CID 158722380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).