butyl 2-methylprop-2-enoate;1-ethenyl-4-methylbenzene;hexyl 2-methylidenebutanoate

C28H44O4 — CID 67896874

IUPACbutyl 2-methylprop-2-enoate;1-ethenyl-4-methylbenzene;hexyl 2-methylidenebutanoate
SMILESC=C(C)C(=O)OCCCC.C=C(CC)C(=O)OCCCCCC.C=Cc1ccc(C)cc1
InChIInChI=1S/C11H20O2.C9H10.C8H14O2/c1-4-6-7-8-9-13-11(12)10(3)5-2;1-3-9-6-4-8(2)5-7-9;1-4-5-6-10-8(9)7(2)3/h3-9H2,1-2H3;3-7H,1H2,2H3;2,4-6H2,1,3H3
InChIKeyAMYFEZDUTAWSEN-UHFFFAOYSA-N
MW444.66 g/mol
LogP7.62
Rot. Bonds12

About butyl 2-methylprop-2-enoate;1-ethenyl-4-methylbenzene;hexyl 2-methylidenebutanoate

butyl 2-methylprop-2-enoate;1-ethenyl-4-methylbenzene;hexyl 2-methylidenebutanoate (PubChem CID 67896874) has the molecular formula C28H44O4 and a molecular weight of 444.66 g/mol. Its IUPAC name is butyl 2-methylprop-2-enoate;1-ethenyl-4-methylbenzene;hexyl 2-methylidenebutanoate.

Molecular Properties

Compound Namebutyl 2-methylprop-2-enoate;1-ethenyl-4-methylbenzene;hexyl 2-methylidenebutanoate
PubChem CID67896874
Molecular FormulaC28H44O4
Molecular Weight444.66 g/mol
Exact Mass444.32
IUPAC Namebutyl 2-methylprop-2-enoate;1-ethenyl-4-methylbenzene;hexyl 2-methylidenebutanoate
SMILESC=C(C)C(=O)OCCCC.C=C(CC)C(=O)OCCCCCC.C=Cc1ccc(C)cc1
InChIInChI=1S/C11H20O2.C9H10.C8H14O2/c1-4-6-7-8-9-13-11(12)10(3)5-2;1-3-9-6-4-8(2)5-7-9;1-4-5-6-10-8(9)7(2)3/h3-9H2,1-2H3;3-7H,1H2,2H3;2,4-6H2,1,3H3
InChIKeyAMYFEZDUTAWSEN-UHFFFAOYSA-N
XLogP7.62
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.66
LogP ≤ 57.62
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

5-ethenyl-2-methylpyridine;octadecyl 2-methylprop-2-enoate
CID 159648776
1,2-bis(ethenyl)benzene;octyl 2-methylprop-2-enoate
CID 21392908
hexyl 2-methylidenebutanoate;2-methylprop-1-ene
CID 88842326
butyl 2-methylprop-2-enoate;hexyl 2-methylprop-2-enoate
CID 19882000
octatetracontyl 2-methylprop-2-enoate
CID 141233444
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
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
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
10-(2-methylprop-2-enoyloxy)decyl 2-[(4-methylphenyl)sulfonylmethyl]prop-2-enoate
CID 150357429
methane;nonyl 2-methylprop-2-enoate
CID 174847930
methane;tridecyl 2-methylprop-2-enoate
CID 174863529
butyl 2-methylprop-2-enoate;octadecyl prop-2-enoate
CID 87991734

Frequently Asked Questions

What is the IUPAC name of butyl 2-methylprop-2-enoate;1-ethenyl-4-methylbenzene;hexyl 2-methylidenebutanoate?
The IUPAC name of butyl 2-methylprop-2-enoate;1-ethenyl-4-methylbenzene;hexyl 2-methylidenebutanoate (CID 67896874) is butyl 2-methylprop-2-enoate;1-ethenyl-4-methylbenzene;hexyl 2-methylidenebutanoate.
What is the SMILES notation for butyl 2-methylprop-2-enoate;1-ethenyl-4-methylbenzene;hexyl 2-methylidenebutanoate?
The canonical SMILES for butyl 2-methylprop-2-enoate;1-ethenyl-4-methylbenzene;hexyl 2-methylidenebutanoate is C=C(C)C(=O)OCCCC.C=C(CC)C(=O)OCCCCCC.C=Cc1ccc(C)cc1.
What is the InChIKey of butyl 2-methylprop-2-enoate;1-ethenyl-4-methylbenzene;hexyl 2-methylidenebutanoate?
The InChIKey is AMYFEZDUTAWSEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2.C9H10.C8H14O2/c1-4-6-7-8-9-13-11(12)10(3)5-2;1-3-9-6-4-8(2)5-7-9;1-4-5-6-10-8(9)7(2)3/h3-9H2,1-2H3;3-7H,1H2,2H3;2,4-6H2,1,3H3.
What are the key properties of butyl 2-methylprop-2-enoate;1-ethenyl-4-methylbenzene;hexyl 2-methylidenebutanoate?
butyl 2-methylprop-2-enoate;1-ethenyl-4-methylbenzene;hexyl 2-methylidenebutanoate has a molecular weight of 444.66 g/mol, XLogP of 7.62, 12 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;1-ethenyl-4-methylbenzene;hexyl 2-methylidenebutanoate is sourced from PubChem (CID 67896874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).