butyl prop-2-enoate;2-hydroxyethyl prop-2-enoate;methoxymethyl prop-2-enoate

C17H28O8 — CID 118092284

IUPACbutyl prop-2-enoate;2-hydroxyethyl prop-2-enoate;methoxymethyl prop-2-enoate
SMILESC=CC(=O)OCCCC.C=CC(=O)OCCO.C=CC(=O)OCOC
InChIInChI=1S/C7H12O2.2C5H8O3/c1-3-5-6-9-7(8)4-2;1-3-5(6)8-4-7-2;1-2-5(7)8-4-3-6/h4H,2-3,5-6H2,1H3;3H,1,4H2,2H3;2,6H,1,3-4H2
InChIKeyABYHYJIYSQNHSC-UHFFFAOYSA-N
MW360.40 g/mol
LogP1.54
Rot. Bonds10

About butyl prop-2-enoate;2-hydroxyethyl prop-2-enoate;methoxymethyl prop-2-enoate

butyl prop-2-enoate;2-hydroxyethyl prop-2-enoate;methoxymethyl prop-2-enoate (PubChem CID 118092284) has the molecular formula C17H28O8 and a molecular weight of 360.40 g/mol. Its IUPAC name is butyl prop-2-enoate;2-hydroxyethyl prop-2-enoate;methoxymethyl prop-2-enoate.

Molecular Properties

Compound Namebutyl prop-2-enoate;2-hydroxyethyl prop-2-enoate;methoxymethyl prop-2-enoate
PubChem CID118092284
Molecular FormulaC17H28O8
Molecular Weight360.40 g/mol
Exact Mass360.18
IUPAC Namebutyl prop-2-enoate;2-hydroxyethyl prop-2-enoate;methoxymethyl prop-2-enoate
SMILESC=CC(=O)OCCCC.C=CC(=O)OCCO.C=CC(=O)OCOC
InChIInChI=1S/C7H12O2.2C5H8O3/c1-3-5-6-9-7(8)4-2;1-3-5(6)8-4-7-2;1-2-5(7)8-4-3-6/h4H,2-3,5-6H2,1H3;3H,1,4H2,2H3;2,6H,1,3-4H2
InChIKeyABYHYJIYSQNHSC-UHFFFAOYSA-N
XLogP1.54
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.40
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze butyl prop-2-enoate;2-hydroxyethyl prop-2-enoate;methoxymethyl prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

but-1-ene;butyl prop-2-enoate;2-hydroxyethyl prop-2-enoate;3-hydroxypropyl prop-2-enoate
CID 173080740
butyl prop-2-enoate;ethenyl acetate;2-hydroxyethyl prop-2-enoate
CID 158722380
butyl prop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate
CID 23051015
bis(hex-1-ene);2-hydroxyethyl prop-2-enoate
CID 87914321
ethane-1,2-diol;hexyl prop-2-enoate
CID 87769837
butyl prop-2-enoate;bis(ethyl prop-2-enoate)
CID 174617066
2-hydroxyethyl prop-2-enoate;3-hydroxypropyl prop-2-enoate
CID 87909374
decan-1-ol;decyl prop-2-enoate
CID 158001479
butyl prop-2-enoate;ethyl prop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate
CID 159958630
acetic acid;butyl prop-2-enoate;prop-2-enoic acid
CID 159700661
butan-2-one;butyl prop-2-enoate
CID 88737685
docosyl prop-2-enoate;henicosyl prop-2-enoate;tetracosyl prop-2-enoate;tricosyl prop-2-enoate
CID 161245650

Frequently Asked Questions

What is the IUPAC name of butyl prop-2-enoate;2-hydroxyethyl prop-2-enoate;methoxymethyl prop-2-enoate?
The IUPAC name of butyl prop-2-enoate;2-hydroxyethyl prop-2-enoate;methoxymethyl prop-2-enoate (CID 118092284) is butyl prop-2-enoate;2-hydroxyethyl prop-2-enoate;methoxymethyl prop-2-enoate.
What is the SMILES notation for butyl prop-2-enoate;2-hydroxyethyl prop-2-enoate;methoxymethyl prop-2-enoate?
The canonical SMILES for butyl prop-2-enoate;2-hydroxyethyl prop-2-enoate;methoxymethyl prop-2-enoate is C=CC(=O)OCCCC.C=CC(=O)OCCO.C=CC(=O)OCOC.
What is the InChIKey of butyl prop-2-enoate;2-hydroxyethyl prop-2-enoate;methoxymethyl prop-2-enoate?
The InChIKey is ABYHYJIYSQNHSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2.2C5H8O3/c1-3-5-6-9-7(8)4-2;1-3-5(6)8-4-7-2;1-2-5(7)8-4-3-6/h4H,2-3,5-6H2,1H3;3H,1,4H2,2H3;2,6H,1,3-4H2.
What are the key properties of butyl prop-2-enoate;2-hydroxyethyl prop-2-enoate;methoxymethyl prop-2-enoate?
butyl prop-2-enoate;2-hydroxyethyl prop-2-enoate;methoxymethyl prop-2-enoate has a molecular weight of 360.40 g/mol, XLogP of 1.54, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for butyl prop-2-enoate;2-hydroxyethyl prop-2-enoate;methoxymethyl prop-2-enoate is sourced from PubChem (CID 118092284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).