benzene;methane;bis(methyl 2-methylprop-2-enoate)

C24H36O4 — CID 174531928

IUPACbenzene;methane;bis(methyl 2-methylprop-2-enoate)
SMILESC.C.C=C(C)C(=O)OC.C=C(C)C(=O)OC.c1ccccc1.c1ccccc1
InChIInChI=1S/2C6H6.2C5H8O2.2CH4/c2*1-2-4-6-5-3-1;2*1-4(2)5(6)7-3;;/h2*1-6H;2*1H2,2-3H3;2*1H4
InChIKeyBQQANTXRJSCPPB-UHFFFAOYSA-N
MW388.55 g/mol
LogP6.12
Rot. Bonds2

About benzene;methane;bis(methyl 2-methylprop-2-enoate)

benzene;methane;bis(methyl 2-methylprop-2-enoate) (PubChem CID 174531928) has the molecular formula C24H36O4 and a molecular weight of 388.55 g/mol. Its IUPAC name is benzene;methane;bis(methyl 2-methylprop-2-enoate).

Molecular Properties

Compound Namebenzene;methane;bis(methyl 2-methylprop-2-enoate)
PubChem CID174531928
Molecular FormulaC24H36O4
Molecular Weight388.55 g/mol
Exact Mass388.26
IUPAC Namebenzene;methane;bis(methyl 2-methylprop-2-enoate)
SMILESC.C.C=C(C)C(=O)OC.C=C(C)C(=O)OC.c1ccccc1.c1ccccc1
InChIInChI=1S/2C6H6.2C5H8O2.2CH4/c2*1-2-4-6-5-3-1;2*1-4(2)5(6)7-3;;/h2*1-6H;2*1H2,2-3H3;2*1H4
InChIKeyBQQANTXRJSCPPB-UHFFFAOYSA-N
XLogP6.12
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.55
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;trihydrochloride
CID 172746567
hydroxylamine;methyl 2-methylprop-2-enoate
CID 174509239
azane;ethane;bis(methyl 2-methylprop-2-enoate)
CID 173203662
deuterium monohydride;methyl 2-methylprop-2-enoate
CID 161063033
carbonodithioic S,S-acid;methyl 2-methylprop-2-enoate
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benzoic acid;bis(methyl 2-methylprop-2-enoate)
CID 91475407

Frequently Asked Questions

What is the IUPAC name of benzene;methane;bis(methyl 2-methylprop-2-enoate)?
The IUPAC name of benzene;methane;bis(methyl 2-methylprop-2-enoate) (CID 174531928) is benzene;methane;bis(methyl 2-methylprop-2-enoate).
What is the SMILES notation for benzene;methane;bis(methyl 2-methylprop-2-enoate)?
The canonical SMILES for benzene;methane;bis(methyl 2-methylprop-2-enoate) is C.C.C=C(C)C(=O)OC.C=C(C)C(=O)OC.c1ccccc1.c1ccccc1.
What is the InChIKey of benzene;methane;bis(methyl 2-methylprop-2-enoate)?
The InChIKey is BQQANTXRJSCPPB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H6.2C5H8O2.2CH4/c2*1-2-4-6-5-3-1;2*1-4(2)5(6)7-3;;/h2*1-6H;2*1H2,2-3H3;2*1H4.
What are the key properties of benzene;methane;bis(methyl 2-methylprop-2-enoate)?
benzene;methane;bis(methyl 2-methylprop-2-enoate) has a molecular weight of 388.55 g/mol, XLogP of 6.12, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;methane;bis(methyl 2-methylprop-2-enoate) is sourced from PubChem (CID 174531928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).