3-methylbutan-2-yl (E)-3-phenylprop-2-enoate

C14H18O2 — CID 166681148

IUPAC3-methylbutan-2-yl (E)-3-phenylprop-2-enoate
SMILESCC(C)C(C)OC(=O)/C=C/c1ccccc1
InChIInChI=1S/C14H18O2/c1-11(2)12(3)16-14(15)10-9-13-7-5-4-6-8-13/h4-12H,1-3H3/b10-9+
InChIKeyUYEONFDQIKLPFV-MDZDMXLPSA-N
MW218.30 g/mol
LogP3.29
Rot. Bonds4

About 3-methylbutan-2-yl (E)-3-phenylprop-2-enoate

3-methylbutan-2-yl (E)-3-phenylprop-2-enoate (PubChem CID 166681148) has the molecular formula C14H18O2 and a molecular weight of 218.30 g/mol. Its IUPAC name is 3-methylbutan-2-yl (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name3-methylbutan-2-yl (E)-3-phenylprop-2-enoate
PubChem CID166681148
Molecular FormulaC14H18O2
Molecular Weight218.30 g/mol
Exact Mass218.13
IUPAC Name3-methylbutan-2-yl (E)-3-phenylprop-2-enoate
SMILESCC(C)C(C)OC(=O)/C=C/c1ccccc1
InChIInChI=1S/C14H18O2/c1-11(2)12(3)16-14(15)10-9-13-7-5-4-6-8-13/h4-12H,1-3H3/b10-9+
InChIKeyUYEONFDQIKLPFV-MDZDMXLPSA-N
XLogP3.29
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 53.29
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 3,3-dimethyl-2-[1-(3-phenylprop-2-enoyloxy)ethyl]butanoate
CID 69305655
diaminomethyl 3-phenylprop-2-enoate
CID 59346009
difluoromethyl 3-phenylprop-2-enoate
CID 175215356
1-phenylethyl 3-phenylprop-2-enoate;bis(3-phenylprop-2-enoic acid)
CID 174981518
1-methoxypropan-2-yl (E)-3-phenylprop-2-enoate
CID 175028652
dimethyl (2R,3R)-2,3-bis[[(E)-3-phenylprop-2-enoyl]oxy]butanedioate
CID 10343064
1-chloropropyl (E)-3-phenylprop-2-enoate
CID 19931493
methyl 2-[1-[(E)-3-phenylprop-2-enoyl]oxyethyl]pent-4-enoate
CID 69305030
propan-2-yl 3-[(E)-3-phenylprop-2-enoyl]oxybutanoate
CID 69304804
tri(propan-2-yl)silyl (E)-3-phenylprop-2-enoate
CID 11174213
propan-2-yl 2-[1-[(E)-3-phenylprop-2-enoyl]oxyethyl]hexanoate
CID 69304635
1,2-diaminoethyl 3-phenylprop-2-enoate
CID 151604287

Frequently Asked Questions

What is the IUPAC name of 3-methylbutan-2-yl (E)-3-phenylprop-2-enoate?
The IUPAC name of 3-methylbutan-2-yl (E)-3-phenylprop-2-enoate (CID 166681148) is 3-methylbutan-2-yl (E)-3-phenylprop-2-enoate.
What is the SMILES notation for 3-methylbutan-2-yl (E)-3-phenylprop-2-enoate?
The canonical SMILES for 3-methylbutan-2-yl (E)-3-phenylprop-2-enoate is CC(C)C(C)OC(=O)/C=C/c1ccccc1.
What is the InChIKey of 3-methylbutan-2-yl (E)-3-phenylprop-2-enoate?
The InChIKey is UYEONFDQIKLPFV-MDZDMXLPSA-N. The full InChI is InChI=1S/C14H18O2/c1-11(2)12(3)16-14(15)10-9-13-7-5-4-6-8-13/h4-12H,1-3H3/b10-9+.
What are the key properties of 3-methylbutan-2-yl (E)-3-phenylprop-2-enoate?
3-methylbutan-2-yl (E)-3-phenylprop-2-enoate has a molecular weight of 218.30 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutan-2-yl (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 166681148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).