1,2-bis(ethenyl)benzene;octyl 2-methylprop-2-enoate

C22H32O2 — CID 21392908

IUPAC1,2-bis(ethenyl)benzene;octyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCCCCC.C=Cc1ccccc1C=C
InChIInChI=1S/C12H22O2.C10H10/c1-4-5-6-7-8-9-10-14-12(13)11(2)3;1-3-9-7-5-6-8-10(9)4-2/h2,4-10H2,1,3H3;3-8H,1-2H2
InChIKeyUQZVDAQHTJGDBK-UHFFFAOYSA-N
MW328.50 g/mol
LogP6.44
Rot. Bonds10

About 1,2-bis(ethenyl)benzene;octyl 2-methylprop-2-enoate

1,2-bis(ethenyl)benzene;octyl 2-methylprop-2-enoate (PubChem CID 21392908) has the molecular formula C22H32O2 and a molecular weight of 328.50 g/mol. Its IUPAC name is 1,2-bis(ethenyl)benzene;octyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name1,2-bis(ethenyl)benzene;octyl 2-methylprop-2-enoate
PubChem CID21392908
Molecular FormulaC22H32O2
Molecular Weight328.50 g/mol
Exact Mass328.24
IUPAC Name1,2-bis(ethenyl)benzene;octyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCCCCC.C=Cc1ccccc1C=C
InChIInChI=1S/C12H22O2.C10H10/c1-4-5-6-7-8-9-10-14-12(13)11(2)3;1-3-9-7-5-6-8-10(9)4-2/h2,4-10H2,1,3H3;3-8H,1-2H2
InChIKeyUQZVDAQHTJGDBK-UHFFFAOYSA-N
XLogP6.44
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.50
LogP ≤ 56.44
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

1-ethenyl-2-methylbenzene;2-methylpropyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate
CID 6452908
benzene;pentyl 2-methylprop-2-enoate
CID 174465726
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
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
1,2-bis(ethenyl)benzene;3-trimethoxysilylpropyl 2-methylprop-2-enoate
CID 175495096
1,2-bis(ethenyl)benzene;ethenyl acetate;hexyl 2-methylidenebutanoate;prop-2-enoic acid
CID 67805047
methane;nonyl 2-methylprop-2-enoate
CID 174847930
methane;tridecyl 2-methylprop-2-enoate
CID 174863529
butyl 2-methylprop-2-enoate;hexyl 2-methylprop-2-enoate
CID 19882000
1-chloroprop-2-enylbenzene;dodecyl 2-methylprop-2-enoate
CID 166691897

Frequently Asked Questions

What is the IUPAC name of 1,2-bis(ethenyl)benzene;octyl 2-methylprop-2-enoate?
The IUPAC name of 1,2-bis(ethenyl)benzene;octyl 2-methylprop-2-enoate (CID 21392908) is 1,2-bis(ethenyl)benzene;octyl 2-methylprop-2-enoate.
What is the SMILES notation for 1,2-bis(ethenyl)benzene;octyl 2-methylprop-2-enoate?
The canonical SMILES for 1,2-bis(ethenyl)benzene;octyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCCCCCC.C=Cc1ccccc1C=C.
What is the InChIKey of 1,2-bis(ethenyl)benzene;octyl 2-methylprop-2-enoate?
The InChIKey is UQZVDAQHTJGDBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2.C10H10/c1-4-5-6-7-8-9-10-14-12(13)11(2)3;1-3-9-7-5-6-8-10(9)4-2/h2,4-10H2,1,3H3;3-8H,1-2H2.
What are the key properties of 1,2-bis(ethenyl)benzene;octyl 2-methylprop-2-enoate?
1,2-bis(ethenyl)benzene;octyl 2-methylprop-2-enoate has a molecular weight of 328.50 g/mol, XLogP of 6.44, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis(ethenyl)benzene;octyl 2-methylprop-2-enoate is sourced from PubChem (CID 21392908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).