benzene;ethene;methyl prop-2-enoate

C12H16O2 — CID 174897686

IUPACbenzene;ethene;methyl prop-2-enoate
SMILESC=C.C=CC(=O)OC.c1ccccc1
InChIInChI=1S/C6H6.C4H6O2.C2H4/c1-2-4-6-5-3-1;1-3-4(5)6-2;1-2/h1-6H;3H,1H2,2H3;1-2H2
InChIKeyNRTZLTYZGQYHDM-UHFFFAOYSA-N
MW192.26 g/mol
LogP2.83
Rot. Bonds1

About benzene;ethene;methyl prop-2-enoate

benzene;ethene;methyl prop-2-enoate (PubChem CID 174897686) has the molecular formula C12H16O2 and a molecular weight of 192.26 g/mol. Its IUPAC name is benzene;ethene;methyl prop-2-enoate.

Molecular Properties

Compound Namebenzene;ethene;methyl prop-2-enoate
PubChem CID174897686
Molecular FormulaC12H16O2
Molecular Weight192.26 g/mol
Exact Mass192.12
IUPAC Namebenzene;ethene;methyl prop-2-enoate
SMILESC=C.C=CC(=O)OC.c1ccccc1
InChIInChI=1S/C6H6.C4H6O2.C2H4/c1-2-4-6-5-3-1;1-3-4(5)6-2;1-2/h1-6H;3H,1H2,2H3;1-2H2
InChIKeyNRTZLTYZGQYHDM-UHFFFAOYSA-N
XLogP2.83
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

formaldehyde;bis(methyl prop-2-enoate)
CID 174834920
N-methylmethanamine;methyl prop-2-enoate
CID 160519545
methyl prop-2-enoate;zinc;hydroiodide
CID 174920800
(Z)-but-2-enedioic acid;bis(methyl prop-2-enoate)
CID 174373219
hexa-2,4-diene-3,4-diol;methyl prop-2-enoate
CID 174514535
bis(methyl prop-2-enoate);propane
CID 160610529
dimethyltin;methyl prop-2-enoate
CID 174578648
azane;methyl prop-2-enoate;styrene
CID 70448676
methyl prop-2-enoate;sulfuric acid
CID 174506127
diiodolead;methyl prop-2-enoate
CID 175762695
methyl prop-2-enoate;phosphoric acid
CID 174689976
ethenoxyethene;methyl prop-2-enoate
CID 159119515

Frequently Asked Questions

What is the IUPAC name of benzene;ethene;methyl prop-2-enoate?
The IUPAC name of benzene;ethene;methyl prop-2-enoate (CID 174897686) is benzene;ethene;methyl prop-2-enoate.
What is the SMILES notation for benzene;ethene;methyl prop-2-enoate?
The canonical SMILES for benzene;ethene;methyl prop-2-enoate is C=C.C=CC(=O)OC.c1ccccc1.
What is the InChIKey of benzene;ethene;methyl prop-2-enoate?
The InChIKey is NRTZLTYZGQYHDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6.C4H6O2.C2H4/c1-2-4-6-5-3-1;1-3-4(5)6-2;1-2/h1-6H;3H,1H2,2H3;1-2H2.
What are the key properties of benzene;ethene;methyl prop-2-enoate?
benzene;ethene;methyl prop-2-enoate has a molecular weight of 192.26 g/mol, XLogP of 2.83, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;ethene;methyl prop-2-enoate is sourced from PubChem (CID 174897686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).