benzene;propan-2-yl 2-methylprop-2-enoate

C13H18O2 — CID 174524984

IUPACbenzene;propan-2-yl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)C.c1ccccc1
InChIInChI=1S/C7H12O2.C6H6/c1-5(2)7(8)9-6(3)4;1-2-4-6-5-3-1/h6H,1H2,2-4H3;1-6H
InChIKeyZRQQHPJWGLIAOR-UHFFFAOYSA-N
MW206.29 g/mol
LogP3.20
Rot. Bonds2

About benzene;propan-2-yl 2-methylprop-2-enoate

benzene;propan-2-yl 2-methylprop-2-enoate (PubChem CID 174524984) has the molecular formula C13H18O2 and a molecular weight of 206.29 g/mol. Its IUPAC name is benzene;propan-2-yl 2-methylprop-2-enoate.

Molecular Properties

Compound Namebenzene;propan-2-yl 2-methylprop-2-enoate
PubChem CID174524984
Molecular FormulaC13H18O2
Molecular Weight206.29 g/mol
Exact Mass206.13
IUPAC Namebenzene;propan-2-yl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)C.c1ccccc1
InChIInChI=1S/C7H12O2.C6H6/c1-5(2)7(8)9-6(3)4;1-2-4-6-5-3-1/h6H,1H2,2-4H3;1-6H
InChIKeyZRQQHPJWGLIAOR-UHFFFAOYSA-N
XLogP3.20
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.29
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl 2-methylprop-2-enoate
CID 146421311
[(2R,3R)-3-(2-methylprop-2-enoyloxy)butan-2-yl] 2-methylprop-2-enoate
CID 91001649
2,2-bis(2-methylprop-2-enoyloxy)acetic acid
CID 56621773
methanol;2-(2-methylprop-2-enoyloxy)propanoic acid
CID 174868597
methyl prop-2-enoate;propan-2-yl 2-methylprop-2-enoate
CID 174883570
1-phenylpropan-2-yl 2-methylprop-2-enoate
CID 68742666
1-aminoethyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid
CID 174390329
2-methylprop-2-enoic acid;propan-2-yl 2-methylprop-2-enoate;trimethylsilylmethyl 2-methylprop-2-enoate
CID 160722442
1-acetyloxyethyl 2-methylprop-2-enoate
CID 18517368
(1-hydroxy-2-methylpropyl) 2-methylprop-2-enoate
CID 54304297
[(2S,4S)-4-(2-methylprop-2-enoyloxy)pentan-2-yl] 2-methylprop-2-enoate
CID 101184166
1-O-[2-(2-methylprop-2-enoyloxy)ethyl] 2-O-propan-2-yl oxalate
CID 166723292

Frequently Asked Questions

What is the IUPAC name of benzene;propan-2-yl 2-methylprop-2-enoate?
The IUPAC name of benzene;propan-2-yl 2-methylprop-2-enoate (CID 174524984) is benzene;propan-2-yl 2-methylprop-2-enoate.
What is the SMILES notation for benzene;propan-2-yl 2-methylprop-2-enoate?
The canonical SMILES for benzene;propan-2-yl 2-methylprop-2-enoate is C=C(C)C(=O)OC(C)C.c1ccccc1.
What is the InChIKey of benzene;propan-2-yl 2-methylprop-2-enoate?
The InChIKey is ZRQQHPJWGLIAOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2.C6H6/c1-5(2)7(8)9-6(3)4;1-2-4-6-5-3-1/h6H,1H2,2-4H3;1-6H.
What are the key properties of benzene;propan-2-yl 2-methylprop-2-enoate?
benzene;propan-2-yl 2-methylprop-2-enoate has a molecular weight of 206.29 g/mol, XLogP of 3.20, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;propan-2-yl 2-methylprop-2-enoate is sourced from PubChem (CID 174524984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).