butyl 2-methylprop-2-enoate;isocyanic acid

C9H15NO3 — CID 172766023

IUPACbutyl 2-methylprop-2-enoate;isocyanic acid
SMILESC=C(C)C(=O)OCCCC.N=C=O
InChIInChI=1S/C8H14O2.CHNO/c1-4-5-6-10-8(9)7(2)3;2-1-3/h2,4-6H2,1,3H3;2H
InChIKeyMIBACRRSZJWHMH-UHFFFAOYSA-N
MW185.22 g/mol
LogP1.81
Rot. Bonds4

About butyl 2-methylprop-2-enoate;isocyanic acid

butyl 2-methylprop-2-enoate;isocyanic acid (PubChem CID 172766023) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is butyl 2-methylprop-2-enoate;isocyanic acid.

Molecular Properties

Compound Namebutyl 2-methylprop-2-enoate;isocyanic acid
PubChem CID172766023
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Namebutyl 2-methylprop-2-enoate;isocyanic acid
SMILESC=C(C)C(=O)OCCCC.N=C=O
InChIInChI=1S/C8H14O2.CHNO/c1-4-5-6-10-8(9)7(2)3;2-1-3/h2,4-6H2,1,3H3;2H
InChIKeyMIBACRRSZJWHMH-UHFFFAOYSA-N
XLogP1.81
TPSA67.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.22
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', '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;carbamic acid
CID 174813698
butyl 2-methylprop-2-enoate;hexyl 2-methylprop-2-enoate
CID 19882000
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
methane;nonyl 2-methylprop-2-enoate
CID 174847930
methane;tridecyl 2-methylprop-2-enoate
CID 174863529

Frequently Asked Questions

What is the IUPAC name of butyl 2-methylprop-2-enoate;isocyanic acid?
The IUPAC name of butyl 2-methylprop-2-enoate;isocyanic acid (CID 172766023) is butyl 2-methylprop-2-enoate;isocyanic acid.
What is the SMILES notation for butyl 2-methylprop-2-enoate;isocyanic acid?
The canonical SMILES for butyl 2-methylprop-2-enoate;isocyanic acid is C=C(C)C(=O)OCCCC.N=C=O.
What is the InChIKey of butyl 2-methylprop-2-enoate;isocyanic acid?
The InChIKey is MIBACRRSZJWHMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2.CHNO/c1-4-5-6-10-8(9)7(2)3;2-1-3/h2,4-6H2,1,3H3;2H.
What are the key properties of butyl 2-methylprop-2-enoate;isocyanic acid?
butyl 2-methylprop-2-enoate;isocyanic acid has a molecular weight of 185.22 g/mol, XLogP of 1.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-methylprop-2-enoate;isocyanic acid is sourced from PubChem (CID 172766023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).