butyl 2-methylprop-2-enoate;octadecyl prop-2-enoate

C29H54O4 — CID 87991734

IUPACbutyl 2-methylprop-2-enoate;octadecyl prop-2-enoate
SMILESC=C(C)C(=O)OCCCC.C=CC(=O)OCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C21H40O2.C8H14O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-21(22)4-2;1-4-5-6-10-8(9)7(2)3/h4H,2-3,5-20H2,1H3;2,4-6H2,1,3H3
InChIKeyBIYKKFRWHCLLLN-UHFFFAOYSA-N
MW466.75 g/mol
LogP8.88
Rot. Bonds22

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

butyl 2-methylprop-2-enoate;octadecyl prop-2-enoate (PubChem CID 87991734) has the molecular formula C29H54O4 and a molecular weight of 466.75 g/mol. Its IUPAC name is butyl 2-methylprop-2-enoate;octadecyl prop-2-enoate.

Molecular Properties

Compound Namebutyl 2-methylprop-2-enoate;octadecyl prop-2-enoate
PubChem CID87991734
Molecular FormulaC29H54O4
Molecular Weight466.75 g/mol
Exact Mass466.40
IUPAC Namebutyl 2-methylprop-2-enoate;octadecyl prop-2-enoate
SMILESC=C(C)C(=O)OCCCC.C=CC(=O)OCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C21H40O2.C8H14O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-21(22)4-2;1-4-5-6-10-8(9)7(2)3/h4H,2-3,5-20H2,1H3;2,4-6H2,1,3H3
InChIKeyBIYKKFRWHCLLLN-UHFFFAOYSA-N
XLogP8.88
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.75
LogP ≤ 58.88
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

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 prop-2-enoate;methyl 2-methylprop-2-enoate;octyl 2-methylprop-2-enoate
CID 158889413
2-hydroxyethyl prop-2-enoate;tridecyl 2-methylprop-2-enoate
CID 87841957
2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate;9-prop-2-enoyloxynonyl prop-2-enoate
CID 160866067
10-(2-methylprop-2-enoyloxy)decyl 2-methylprop-2-enoate;10-prop-2-enoyloxydecyl prop-2-enoate;12-prop-2-enoyloxydodecyl prop-2-enoate;2-prop-2-enoyloxyethyl prop-2-enoate
CID 162183490
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
decyl 2-methylprop-2-enoate;dodecyl 2-methylprop-2-enoate;2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl prop-2-enoate;nonyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate;tridecyl 2-methylprop-2-enoate;undecyl 2-methylprop-2-enoate
CID 160761810
butyl 2-methylprop-2-enoate;6-methylheptyl prop-2-enoate
CID 175726078
butyl 2-methylprop-2-enoate;hexyl 2-methylprop-2-enoate
CID 19882000
decyl prop-2-enoate
CID 162172023

Frequently Asked Questions

What is the IUPAC name of butyl 2-methylprop-2-enoate;octadecyl prop-2-enoate?
The IUPAC name of butyl 2-methylprop-2-enoate;octadecyl prop-2-enoate (CID 87991734) is butyl 2-methylprop-2-enoate;octadecyl prop-2-enoate.
What is the SMILES notation for butyl 2-methylprop-2-enoate;octadecyl prop-2-enoate?
The canonical SMILES for butyl 2-methylprop-2-enoate;octadecyl prop-2-enoate is C=C(C)C(=O)OCCCC.C=CC(=O)OCCCCCCCCCCCCCCCCCC.
What is the InChIKey of butyl 2-methylprop-2-enoate;octadecyl prop-2-enoate?
The InChIKey is BIYKKFRWHCLLLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40O2.C8H14O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-21(22)4-2;1-4-5-6-10-8(9)7(2)3/h4H,2-3,5-20H2,1H3;2,4-6H2,1,3H3.
What are the key properties of butyl 2-methylprop-2-enoate;octadecyl prop-2-enoate?
butyl 2-methylprop-2-enoate;octadecyl prop-2-enoate has a molecular weight of 466.75 g/mol, XLogP of 8.88, 22 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;octadecyl prop-2-enoate is sourced from PubChem (CID 87991734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).