ethane;methyl 2-phenylbut-3-enoate

C13H18O2 — CID 177056138

IUPACethane;methyl 2-phenylbut-3-enoate
SMILESC=CC(C(=O)OC)c1ccccc1.CC
InChIInChI=1S/C11H12O2.C2H6/c1-3-10(11(12)13-2)9-7-5-4-6-8-9;1-2/h3-8,10H,1H2,2H3;1-2H3
InChIKeyYTHFDOMJVPHKCY-UHFFFAOYSA-N
MW206.28 g/mol
LogP3.16
Rot. Bonds3

About ethane;methyl 2-phenylbut-3-enoate

ethane;methyl 2-phenylbut-3-enoate (PubChem CID 177056138) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is ethane;methyl 2-phenylbut-3-enoate.

Molecular Properties

Compound Nameethane;methyl 2-phenylbut-3-enoate
PubChem CID177056138
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Nameethane;methyl 2-phenylbut-3-enoate
SMILESC=CC(C(=O)OC)c1ccccc1.CC
InChIInChI=1S/C11H12O2.C2H6/c1-3-10(11(12)13-2)9-7-5-4-6-8-9;1-2/h3-8,10H,1H2,2H3;1-2H3
InChIKeyYTHFDOMJVPHKCY-UHFFFAOYSA-N
XLogP3.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 2-phenylpropanedioate;ethane
CID 91499304
methyl 2-(3-nitrophenyl)but-3-enoate
CID 141412329
methyl 2-(3,4-dimethoxyphenyl)but-3-enoate
CID 143227806
2-methylidene-3-phenylpent-4-enoic acid
CID 10352456
methyl 2-(pentafluoro-λ6-sulfanyl)-3-phenylpent-4-enoate
CID 132943093
methyl 2-phenyl-2-prop-2-enoxyacetate
CID 13341026
methyl (2R)-2-phenyl-2-prop-2-enoxyacetate
CID 5324854
ethane;methyl 2-methyl-3-phenylbutanoate
CID 161408482
methyl 2-phenyl-2-(prop-2-enylamino)acetate
CID 21300031
methyl 2-(3,5-ditert-butyl-4-hydroxyphenyl)but-3-enoate
CID 88850846
methyl (3S)-3-phenylpent-4-enoate
CID 10511884
methyl (Z,2R)-4-[di(propan-2-yl)carbamoyloxy]-2-phenylbut-3-enoate
CID 100924638

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 2-phenylbut-3-enoate?
The IUPAC name of ethane;methyl 2-phenylbut-3-enoate (CID 177056138) is ethane;methyl 2-phenylbut-3-enoate.
What is the SMILES notation for ethane;methyl 2-phenylbut-3-enoate?
The canonical SMILES for ethane;methyl 2-phenylbut-3-enoate is C=CC(C(=O)OC)c1ccccc1.CC.
What is the InChIKey of ethane;methyl 2-phenylbut-3-enoate?
The InChIKey is YTHFDOMJVPHKCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O2.C2H6/c1-3-10(11(12)13-2)9-7-5-4-6-8-9;1-2/h3-8,10H,1H2,2H3;1-2H3.
What are the key properties of ethane;methyl 2-phenylbut-3-enoate?
ethane;methyl 2-phenylbut-3-enoate has a molecular weight of 206.28 g/mol, XLogP of 3.16, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 2-phenylbut-3-enoate is sourced from PubChem (CID 177056138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).