butyl 2-methylprop-2-enoate;2-methylprop-1-ene;prop-2-enenitrile

C15H25NO2 — CID 174821612

IUPACbutyl 2-methylprop-2-enoate;2-methylprop-1-ene;prop-2-enenitrile
SMILESC=C(C)C.C=C(C)C(=O)OCCCC.C=CC#N
InChIInChI=1S/C8H14O2.C4H8.C3H3N/c1-4-5-6-10-8(9)7(2)3;1-4(2)3;1-2-3-4/h2,4-6H2,1,3H3;1H2,2-3H3;2H,1H2
InChIKeyJTNFGRZHQATDAC-UHFFFAOYSA-N
MW251.37 g/mol
LogP4.18
Rot. Bonds4

About butyl 2-methylprop-2-enoate;2-methylprop-1-ene;prop-2-enenitrile

butyl 2-methylprop-2-enoate;2-methylprop-1-ene;prop-2-enenitrile (PubChem CID 174821612) has the molecular formula C15H25NO2 and a molecular weight of 251.37 g/mol. Its IUPAC name is butyl 2-methylprop-2-enoate;2-methylprop-1-ene;prop-2-enenitrile.

Molecular Properties

Compound Namebutyl 2-methylprop-2-enoate;2-methylprop-1-ene;prop-2-enenitrile
PubChem CID174821612
Molecular FormulaC15H25NO2
Molecular Weight251.37 g/mol
Exact Mass251.19
IUPAC Namebutyl 2-methylprop-2-enoate;2-methylprop-1-ene;prop-2-enenitrile
SMILESC=C(C)C.C=C(C)C(=O)OCCCC.C=CC#N
InChIInChI=1S/C8H14O2.C4H8.C3H3N/c1-4-5-6-10-8(9)7(2)3;1-4(2)3;1-2-3-4/h2,4-6H2,1,3H3;1H2,2-3H3;2H,1H2
InChIKeyJTNFGRZHQATDAC-UHFFFAOYSA-N
XLogP4.18
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.37
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

butyl 2-methylprop-2-enoate;methane
CID 159646333
butyl 2-methylprop-2-enoate;λ2-stannane
CID 173448670
butyl 2-methylprop-2-enoate;ethene
CID 158758814
butyl 2-methylprop-2-enoate;isocyanic acid
CID 172766023
butyl 2-methylprop-2-enoate;carbamic acid
CID 174813698
butyl 2-methylprop-2-enoate;hexyl 2-methylprop-2-enoate
CID 19882000
N-(2-methyl-4-oxopentan-2-yl)prop-2-enamide;octadecyl 2-methylprop-2-enoate;prop-2-enenitrile
CID 6455669
butyl 2-methylprop-2-enoate;2-methoxyethyl 2-methylprop-2-enoate
CID 88636576
decyl 2-methylprop-2-enoate;dodecyl 2-methylprop-2-enoate;heptadecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;nonadecyl 2-methylprop-2-enoate;nonyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate;pentadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate;tridecyl 2-methylprop-2-enoate;undecyl 2-methylprop-2-enoate
CID 161498189
octatetracontyl 2-methylprop-2-enoate
CID 141233444
dodecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;icosyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate
CID 170851547
decyl 2-methylprop-2-enoate;dodecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;pentadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate;tridecyl 2-methylprop-2-enoate;undecyl 2-methylprop-2-enoate
CID 164995054

Frequently Asked Questions

What is the IUPAC name of butyl 2-methylprop-2-enoate;2-methylprop-1-ene;prop-2-enenitrile?
The IUPAC name of butyl 2-methylprop-2-enoate;2-methylprop-1-ene;prop-2-enenitrile (CID 174821612) is butyl 2-methylprop-2-enoate;2-methylprop-1-ene;prop-2-enenitrile.
What is the SMILES notation for butyl 2-methylprop-2-enoate;2-methylprop-1-ene;prop-2-enenitrile?
The canonical SMILES for butyl 2-methylprop-2-enoate;2-methylprop-1-ene;prop-2-enenitrile is C=C(C)C.C=C(C)C(=O)OCCCC.C=CC#N.
What is the InChIKey of butyl 2-methylprop-2-enoate;2-methylprop-1-ene;prop-2-enenitrile?
The InChIKey is JTNFGRZHQATDAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2.C4H8.C3H3N/c1-4-5-6-10-8(9)7(2)3;1-4(2)3;1-2-3-4/h2,4-6H2,1,3H3;1H2,2-3H3;2H,1H2.
What are the key properties of butyl 2-methylprop-2-enoate;2-methylprop-1-ene;prop-2-enenitrile?
butyl 2-methylprop-2-enoate;2-methylprop-1-ene;prop-2-enenitrile has a molecular weight of 251.37 g/mol, XLogP of 4.18, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-methylprop-2-enoate;2-methylprop-1-ene;prop-2-enenitrile is sourced from PubChem (CID 174821612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).