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

C18H30O7 — CID 158814067

IUPACbutyl 2-methylprop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate;methyl prop-2-enoate
SMILESC=C(C)C(=O)OCCCC.C=C(C)C(=O)OCCO.C=CC(=O)OC
InChIInChI=1S/C8H14O2.C6H10O3.C4H6O2/c1-4-5-6-10-8(9)7(2)3;1-5(2)6(8)9-4-3-7;1-3-4(5)6-2/h2,4-6H2,1,3H3;7H,1,3-4H2,2H3;3H,1H2,2H3
InChIKeyIVAWFLAFMKBNGV-UHFFFAOYSA-N
MW358.43 g/mol
LogP2.35
Rot. Bonds8

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

butyl 2-methylprop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate;methyl prop-2-enoate (PubChem CID 158814067) has the molecular formula C18H30O7 and a molecular weight of 358.43 g/mol. Its IUPAC name is butyl 2-methylprop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate;methyl prop-2-enoate.

Molecular Properties

Compound Namebutyl 2-methylprop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate;methyl prop-2-enoate
PubChem CID158814067
Molecular FormulaC18H30O7
Molecular Weight358.43 g/mol
Exact Mass358.20
IUPAC Namebutyl 2-methylprop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate;methyl prop-2-enoate
SMILESC=C(C)C(=O)OCCCC.C=C(C)C(=O)OCCO.C=CC(=O)OC
InChIInChI=1S/C8H14O2.C6H10O3.C4H6O2/c1-4-5-6-10-8(9)7(2)3;1-5(2)6(8)9-4-3-7;1-3-4(5)6-2/h2,4-6H2,1,3H3;7H,1,3-4H2,2H3;3H,1H2,2H3
InChIKeyIVAWFLAFMKBNGV-UHFFFAOYSA-N
XLogP2.35
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.43
LogP ≤ 52.35
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'}

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Related Compounds

butyl prop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate
CID 23051015
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-methylpropane;methyl prop-2-enoate;2-methylpropyl 2-methylprop-2-enoate
CID 174913264
butyl prop-2-enoate;methyl 2-methylprop-2-enoate;octyl 2-methylprop-2-enoate
CID 158889413
butyl 2-methylprop-2-enoate;octadecyl prop-2-enoate
CID 87991734
2-hydroxyethyl 2-methylprop-2-enoate;octyl 2-methylprop-2-enoate
CID 22757411
butyl 2-methylprop-2-enoate;butyl prop-2-enoate;2-methylprop-2-enoic acid;prop-2-enoic acid
CID 161441199
butyl 2-methylprop-2-enoate;butyl prop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate;styrene
CID 70469548
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
2-hydroxyethyl 2-methylprop-2-enoate;2-methylpropyl 2-methylprop-2-enoate;octyl prop-2-enoate
CID 158734607

Frequently Asked Questions

What is the IUPAC name of butyl 2-methylprop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate;methyl prop-2-enoate?
The IUPAC name of butyl 2-methylprop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate;methyl prop-2-enoate (CID 158814067) is butyl 2-methylprop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate;methyl prop-2-enoate.
What is the SMILES notation for butyl 2-methylprop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate;methyl prop-2-enoate?
The canonical SMILES for butyl 2-methylprop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate;methyl prop-2-enoate is C=C(C)C(=O)OCCCC.C=C(C)C(=O)OCCO.C=CC(=O)OC.
What is the InChIKey of butyl 2-methylprop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate;methyl prop-2-enoate?
The InChIKey is IVAWFLAFMKBNGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2.C6H10O3.C4H6O2/c1-4-5-6-10-8(9)7(2)3;1-5(2)6(8)9-4-3-7;1-3-4(5)6-2/h2,4-6H2,1,3H3;7H,1,3-4H2,2H3;3H,1H2,2H3.
What are the key properties of butyl 2-methylprop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate;methyl prop-2-enoate?
butyl 2-methylprop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate;methyl prop-2-enoate has a molecular weight of 358.43 g/mol, XLogP of 2.35, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-methylprop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate;methyl prop-2-enoate is sourced from PubChem (CID 158814067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).