butyl 2-methylprop-2-enoate;methane

C9H18O2 — CID 159646333

IUPACbutyl 2-methylprop-2-enoate;methane
SMILESC.C=C(C)C(=O)OCCCC
InChIInChI=1S/C8H14O2.CH4/c1-4-5-6-10-8(9)7(2)3;/h2,4-6H2,1,3H3;1H4
InChIKeyJZPGQHZQSKDQOF-UHFFFAOYSA-N
MW158.24 g/mol
LogP2.54
Rot. Bonds4

About butyl 2-methylprop-2-enoate;methane

butyl 2-methylprop-2-enoate;methane (PubChem CID 159646333) has the molecular formula C9H18O2 and a molecular weight of 158.24 g/mol. Its IUPAC name is butyl 2-methylprop-2-enoate;methane.

Molecular Properties

Compound Namebutyl 2-methylprop-2-enoate;methane
PubChem CID159646333
Molecular FormulaC9H18O2
Molecular Weight158.24 g/mol
Exact Mass158.13
IUPAC Namebutyl 2-methylprop-2-enoate;methane
SMILESC.C=C(C)C(=O)OCCCC
InChIInChI=1S/C8H14O2.CH4/c1-4-5-6-10-8(9)7(2)3;/h2,4-6H2,1,3H3;1H4
InChIKeyJZPGQHZQSKDQOF-UHFFFAOYSA-N
XLogP2.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.24
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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;λ2-stannane
CID 173448670
butyl 2-methylprop-2-enoate;ethene
CID 158758814
methane;nonyl 2-methylprop-2-enoate
CID 174847930
butyl 2-methylprop-2-enoate;carbamic acid
CID 174813698
methane;tridecyl 2-methylprop-2-enoate
CID 174863529
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
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
octatetracontyl 2-methylprop-2-enoate
CID 141233444
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;isocyanic acid
CID 172766023

Frequently Asked Questions

What is the IUPAC name of butyl 2-methylprop-2-enoate;methane?
The IUPAC name of butyl 2-methylprop-2-enoate;methane (CID 159646333) is butyl 2-methylprop-2-enoate;methane.
What is the SMILES notation for butyl 2-methylprop-2-enoate;methane?
The canonical SMILES for butyl 2-methylprop-2-enoate;methane is C.C=C(C)C(=O)OCCCC.
What is the InChIKey of butyl 2-methylprop-2-enoate;methane?
The InChIKey is JZPGQHZQSKDQOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2.CH4/c1-4-5-6-10-8(9)7(2)3;/h2,4-6H2,1,3H3;1H4.
What are the key properties of butyl 2-methylprop-2-enoate;methane?
butyl 2-methylprop-2-enoate;methane has a molecular weight of 158.24 g/mol, XLogP of 2.54, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-methylprop-2-enoate;methane is sourced from PubChem (CID 159646333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).