butyl prop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate

C13H22O5 — CID 23051015

IUPACbutyl prop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCO.C=CC(=O)OCCCC
InChIInChI=1S/C7H12O2.C6H10O3/c1-3-5-6-9-7(8)4-2;1-5(2)6(8)9-4-3-7/h4H,2-3,5-6H2,1H3;7H,1,3-4H2,2H3
InChIKeyAGIHKFYZQMXTCL-UHFFFAOYSA-N
MW258.31 g/mol
LogP1.61
Rot. Bonds7

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

butyl prop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate (PubChem CID 23051015) has the molecular formula C13H22O5 and a molecular weight of 258.31 g/mol. Its IUPAC name is butyl prop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Namebutyl prop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate
PubChem CID23051015
Molecular FormulaC13H22O5
Molecular Weight258.31 g/mol
Exact Mass258.15
IUPAC Namebutyl prop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCO.C=CC(=O)OCCCC
InChIInChI=1S/C7H12O2.C6H10O3/c1-3-5-6-9-7(8)4-2;1-5(2)6(8)9-4-3-7/h4H,2-3,5-6H2,1H3;7H,1,3-4H2,2H3
InChIKeyAGIHKFYZQMXTCL-UHFFFAOYSA-N
XLogP1.61
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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;ethyl prop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate
CID 159958630
2-hydroxyethyl prop-2-enoate;tridecyl 2-methylprop-2-enoate
CID 87841957
butyl 2-methylprop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate;methyl prop-2-enoate
CID 158814067
butyl 2-methylprop-2-enoate;octadecyl prop-2-enoate
CID 87991734
butyl 2-methylprop-2-enoate;butyl prop-2-enoate;2-methylprop-2-enoic acid;prop-2-enoic acid
CID 161441199
decyl prop-2-enoate;dodecyl prop-2-enoate;nonacosyl 2-methylprop-2-enoate;nonyl prop-2-enoate;octacosyl 2-methylprop-2-enoate;triacontyl 2-methylprop-2-enoate;undecyl prop-2-enoate
CID 158639782
octadecyl prop-2-enoate;tridecyl 2-methylprop-2-enoate
CID 157275770
butyl 2-methylprop-2-enoate;butyl prop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate;styrene
CID 70469548
2-hydroxyethyl 2-methylprop-2-enoate;2-methylpropyl 2-methylprop-2-enoate;octyl prop-2-enoate
CID 158734607
4-hydroxybutyl 2-methylprop-2-enoate;3-hydroxypropyl prop-2-enoate
CID 87503275
butyl prop-2-enoate;methyl 2-methylprop-2-enoate;octyl 2-methylprop-2-enoate
CID 158889413
2-hydroxyethyl prop-2-enoate;hydroxymethyl 2-methylprop-2-enoate
CID 159156853

Frequently Asked Questions

What is the IUPAC name of butyl prop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate?
The IUPAC name of butyl prop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate (CID 23051015) is butyl prop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate.
What is the SMILES notation for butyl prop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate?
The canonical SMILES for butyl prop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCO.C=CC(=O)OCCCC.
What is the InChIKey of butyl prop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate?
The InChIKey is AGIHKFYZQMXTCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2.C6H10O3/c1-3-5-6-9-7(8)4-2;1-5(2)6(8)9-4-3-7/h4H,2-3,5-6H2,1H3;7H,1,3-4H2,2H3.
What are the key properties of butyl prop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate?
butyl prop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate has a molecular weight of 258.31 g/mol, XLogP of 1.61, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl prop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate is sourced from PubChem (CID 23051015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).