butyl 2-methylprop-2-enoate;carbamic acid

C9H17NO4 — CID 174813698

IUPACbutyl 2-methylprop-2-enoate;carbamic acid
SMILESC=C(C)C(=O)OCCCC.NC(=O)O
InChIInChI=1S/C8H14O2.CH3NO2/c1-4-5-6-10-8(9)7(2)3;2-1(3)4/h2,4-6H2,1,3H3;2H2,(H,3,4)
InChIKeyBDIKIVWZSIQFKF-UHFFFAOYSA-N
MW203.24 g/mol
LogP1.53
Rot. Bonds4

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

butyl 2-methylprop-2-enoate;carbamic acid (PubChem CID 174813698) has the molecular formula C9H17NO4 and a molecular weight of 203.24 g/mol. Its IUPAC name is butyl 2-methylprop-2-enoate;carbamic acid.

Molecular Properties

Compound Namebutyl 2-methylprop-2-enoate;carbamic acid
PubChem CID174813698
Molecular FormulaC9H17NO4
Molecular Weight203.24 g/mol
Exact Mass203.12
IUPAC Namebutyl 2-methylprop-2-enoate;carbamic acid
SMILESC=C(C)C(=O)OCCCC.NC(=O)O
InChIInChI=1S/C8H14O2.CH3NO2/c1-4-5-6-10-8(9)7(2)3;2-1(3)4/h2,4-6H2,1,3H3;2H2,(H,3,4)
InChIKeyBDIKIVWZSIQFKF-UHFFFAOYSA-N
XLogP1.53
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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;hexyl 2-methylprop-2-enoate
CID 19882000
benzene;pentyl 2-methylprop-2-enoate
CID 174465726
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
butyl 2-methylprop-2-enoate;methyl 2-hydroxyprop-2-enoate
CID 174887030
dodecyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid
CID 18508448

Frequently Asked Questions

What is the IUPAC name of butyl 2-methylprop-2-enoate;carbamic acid?
The IUPAC name of butyl 2-methylprop-2-enoate;carbamic acid (CID 174813698) is butyl 2-methylprop-2-enoate;carbamic acid.
What is the SMILES notation for butyl 2-methylprop-2-enoate;carbamic acid?
The canonical SMILES for butyl 2-methylprop-2-enoate;carbamic acid is C=C(C)C(=O)OCCCC.NC(=O)O.
What is the InChIKey of butyl 2-methylprop-2-enoate;carbamic acid?
The InChIKey is BDIKIVWZSIQFKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2.CH3NO2/c1-4-5-6-10-8(9)7(2)3;2-1(3)4/h2,4-6H2,1,3H3;2H2,(H,3,4).
What are the key properties of butyl 2-methylprop-2-enoate;carbamic acid?
butyl 2-methylprop-2-enoate;carbamic acid has a molecular weight of 203.24 g/mol, XLogP of 1.53, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-methylprop-2-enoate;carbamic acid is sourced from PubChem (CID 174813698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).