butyl 2-methylprop-2-enoate;2-ethylbutyl prop-2-enoate

C17H30O4 — CID 88771560

IUPACbutyl 2-methylprop-2-enoate;2-ethylbutyl prop-2-enoate
SMILESC=C(C)C(=O)OCCCC.C=CC(=O)OCC(CC)CC
InChIInChI=1S/C9H16O2.C8H14O2/c1-4-8(5-2)7-11-9(10)6-3;1-4-5-6-10-8(9)7(2)3/h6,8H,3-5,7H2,1-2H3;2,4-6H2,1,3H3
InChIKeyDIUDGGKKKRISKQ-UHFFFAOYSA-N
MW298.42 g/mol
LogP4.06
Rot. Bonds9

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

butyl 2-methylprop-2-enoate;2-ethylbutyl prop-2-enoate (PubChem CID 88771560) has the molecular formula C17H30O4 and a molecular weight of 298.42 g/mol. Its IUPAC name is butyl 2-methylprop-2-enoate;2-ethylbutyl prop-2-enoate.

Molecular Properties

Compound Namebutyl 2-methylprop-2-enoate;2-ethylbutyl prop-2-enoate
PubChem CID88771560
Molecular FormulaC17H30O4
Molecular Weight298.42 g/mol
Exact Mass298.21
IUPAC Namebutyl 2-methylprop-2-enoate;2-ethylbutyl prop-2-enoate
SMILESC=C(C)C(=O)OCCCC.C=CC(=O)OCC(CC)CC
InChIInChI=1S/C9H16O2.C8H14O2/c1-4-8(5-2)7-11-9(10)6-3;1-4-5-6-10-8(9)7(2)3/h6,8H,3-5,7H2,1-2H3;2,4-6H2,1,3H3
InChIKeyDIUDGGKKKRISKQ-UHFFFAOYSA-N
XLogP4.06
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.42
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

2-ethylhexyl prop-2-enoate;hexyl 2-methylprop-2-enoate
CID 88669933
butyl 2-methylprop-2-enoate;octadecyl prop-2-enoate
CID 87991734
butyl prop-2-enoate;2-hydroxypropyl 2-methylprop-2-enoate
CID 172788583
butyl 2-methylprop-2-enoate;butyl prop-2-enoate;2-methylprop-2-enoic acid;prop-2-enoic acid
CID 161441199
butyl prop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate
CID 23051015
octadecyl prop-2-enoate;tridecyl 2-methylprop-2-enoate
CID 157275770
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
[5-(prop-2-enoyloxymethyl)-4-propylheptyl] 2-methylprop-2-enoate
CID 57254478
dodecyl 2-methylprop-2-enoate;ethane;2-ethylhexyl 2-methylprop-2-enoate;4-hydroxybutyl prop-2-enoate;bis(2-hydroxyethyl prop-2-enoate)
CID 167596722
butyl 2-methylprop-2-enoate;6-methylheptyl prop-2-enoate
CID 175726078
butyl prop-2-enoate;ethyl prop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate
CID 159958630
butyl prop-2-enoate;methyl 2-methylprop-2-enoate;octyl 2-methylprop-2-enoate
CID 158889413

Frequently Asked Questions

What is the IUPAC name of butyl 2-methylprop-2-enoate;2-ethylbutyl prop-2-enoate?
The IUPAC name of butyl 2-methylprop-2-enoate;2-ethylbutyl prop-2-enoate (CID 88771560) is butyl 2-methylprop-2-enoate;2-ethylbutyl prop-2-enoate.
What is the SMILES notation for butyl 2-methylprop-2-enoate;2-ethylbutyl prop-2-enoate?
The canonical SMILES for butyl 2-methylprop-2-enoate;2-ethylbutyl prop-2-enoate is C=C(C)C(=O)OCCCC.C=CC(=O)OCC(CC)CC.
What is the InChIKey of butyl 2-methylprop-2-enoate;2-ethylbutyl prop-2-enoate?
The InChIKey is DIUDGGKKKRISKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2.C8H14O2/c1-4-8(5-2)7-11-9(10)6-3;1-4-5-6-10-8(9)7(2)3/h6,8H,3-5,7H2,1-2H3;2,4-6H2,1,3H3.
What are the key properties of butyl 2-methylprop-2-enoate;2-ethylbutyl prop-2-enoate?
butyl 2-methylprop-2-enoate;2-ethylbutyl prop-2-enoate has a molecular weight of 298.42 g/mol, XLogP of 4.06, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-methylprop-2-enoate;2-ethylbutyl prop-2-enoate is sourced from PubChem (CID 88771560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).