methyl 2-methylpropanoate;prop-2-enoic acid;styrene

C16H22O4 — CID 174972609

IUPACmethyl 2-methylpropanoate;prop-2-enoic acid;styrene
SMILESC=CC(=O)O.C=Cc1ccccc1.COC(=O)C(C)C
InChIInChI=1S/C8H8.C5H10O2.C3H4O2/c1-2-8-6-4-3-5-7-8;1-4(2)5(6)7-3;1-2-3(4)5/h2-7H,1H2;4H,1-3H3;2H,1H2,(H,4,5)
InChIKeyJDPMBSGGPASEEJ-UHFFFAOYSA-N
MW278.35 g/mol
LogP3.40
Rot. Bonds3

About methyl 2-methylpropanoate;prop-2-enoic acid;styrene

methyl 2-methylpropanoate;prop-2-enoic acid;styrene (PubChem CID 174972609) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is methyl 2-methylpropanoate;prop-2-enoic acid;styrene.

Molecular Properties

Compound Namemethyl 2-methylpropanoate;prop-2-enoic acid;styrene
PubChem CID174972609
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Namemethyl 2-methylpropanoate;prop-2-enoic acid;styrene
SMILESC=CC(=O)O.C=Cc1ccccc1.COC(=O)C(C)C
InChIInChI=1S/C8H8.C5H10O2.C3H4O2/c1-2-8-6-4-3-5-7-8;1-4(2)5(6)7-3;1-2-3(4)5/h2-7H,1H2;4H,1-3H3;2H,1H2,(H,4,5)
InChIKeyJDPMBSGGPASEEJ-UHFFFAOYSA-N
XLogP3.40
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 67731875
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Frequently Asked Questions

What is the IUPAC name of methyl 2-methylpropanoate;prop-2-enoic acid;styrene?
The IUPAC name of methyl 2-methylpropanoate;prop-2-enoic acid;styrene (CID 174972609) is methyl 2-methylpropanoate;prop-2-enoic acid;styrene.
What is the SMILES notation for methyl 2-methylpropanoate;prop-2-enoic acid;styrene?
The canonical SMILES for methyl 2-methylpropanoate;prop-2-enoic acid;styrene is C=CC(=O)O.C=Cc1ccccc1.COC(=O)C(C)C.
What is the InChIKey of methyl 2-methylpropanoate;prop-2-enoic acid;styrene?
The InChIKey is JDPMBSGGPASEEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8.C5H10O2.C3H4O2/c1-2-8-6-4-3-5-7-8;1-4(2)5(6)7-3;1-2-3(4)5/h2-7H,1H2;4H,1-3H3;2H,1H2,(H,4,5).
What are the key properties of methyl 2-methylpropanoate;prop-2-enoic acid;styrene?
methyl 2-methylpropanoate;prop-2-enoic acid;styrene has a molecular weight of 278.35 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methylpropanoate;prop-2-enoic acid;styrene is sourced from PubChem (CID 174972609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).