butyl 2-hydroxypropanoate;ethyl prop-2-enoate;methyl 2-methylprop-2-enoate

C17H30O7 — CID 6455123

IUPACbutyl 2-hydroxypropanoate;ethyl prop-2-enoate;methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC.C=CC(=O)OCC.CCCCOC(=O)C(C)O
InChIInChI=1S/C7H14O3.2C5H8O2/c1-3-4-5-10-7(9)6(2)8;1-4(2)5(6)7-3;1-3-5(6)7-4-2/h6,8H,3-5H2,1-2H3;1H2,2-3H3;3H,1,4H2,2H3
InChIKeyNYMULGZZMRSNIH-UHFFFAOYSA-N
MW346.42 g/mol
LogP2.18
Rot. Bonds7

About butyl 2-hydroxypropanoate;ethyl prop-2-enoate;methyl 2-methylprop-2-enoate

butyl 2-hydroxypropanoate;ethyl prop-2-enoate;methyl 2-methylprop-2-enoate (PubChem CID 6455123) has the molecular formula C17H30O7 and a molecular weight of 346.42 g/mol. Its IUPAC name is butyl 2-hydroxypropanoate;ethyl prop-2-enoate;methyl 2-methylprop-2-enoate.

Molecular Properties

Compound Namebutyl 2-hydroxypropanoate;ethyl prop-2-enoate;methyl 2-methylprop-2-enoate
PubChem CID6455123
Molecular FormulaC17H30O7
Molecular Weight346.42 g/mol
Exact Mass346.20
IUPAC Namebutyl 2-hydroxypropanoate;ethyl prop-2-enoate;methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC.C=CC(=O)OCC.CCCCOC(=O)C(C)O
InChIInChI=1S/C7H14O3.2C5H8O2/c1-3-4-5-10-7(9)6(2)8;1-4(2)5(6)7-3;1-3-5(6)7-4-2/h6,8H,3-5H2,1-2H3;1H2,2-3H3;3H,1,4H2,2H3
InChIKeyNYMULGZZMRSNIH-UHFFFAOYSA-N
XLogP2.18
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.42
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze butyl 2-hydroxypropanoate;ethyl prop-2-enoate;methyl 2-methylprop-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

Frequently Asked Questions

What is the IUPAC name of butyl 2-hydroxypropanoate;ethyl prop-2-enoate;methyl 2-methylprop-2-enoate?
The IUPAC name of butyl 2-hydroxypropanoate;ethyl prop-2-enoate;methyl 2-methylprop-2-enoate (CID 6455123) is butyl 2-hydroxypropanoate;ethyl prop-2-enoate;methyl 2-methylprop-2-enoate.
What is the SMILES notation for butyl 2-hydroxypropanoate;ethyl prop-2-enoate;methyl 2-methylprop-2-enoate?
The canonical SMILES for butyl 2-hydroxypropanoate;ethyl prop-2-enoate;methyl 2-methylprop-2-enoate is C=C(C)C(=O)OC.C=CC(=O)OCC.CCCCOC(=O)C(C)O.
What is the InChIKey of butyl 2-hydroxypropanoate;ethyl prop-2-enoate;methyl 2-methylprop-2-enoate?
The InChIKey is NYMULGZZMRSNIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O3.2C5H8O2/c1-3-4-5-10-7(9)6(2)8;1-4(2)5(6)7-3;1-3-5(6)7-4-2/h6,8H,3-5H2,1-2H3;1H2,2-3H3;3H,1,4H2,2H3.
What are the key properties of butyl 2-hydroxypropanoate;ethyl prop-2-enoate;methyl 2-methylprop-2-enoate?
butyl 2-hydroxypropanoate;ethyl prop-2-enoate;methyl 2-methylprop-2-enoate has a molecular weight of 346.42 g/mol, XLogP of 2.18, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-hydroxypropanoate;ethyl prop-2-enoate;methyl 2-methylprop-2-enoate is sourced from PubChem (CID 6455123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).