methyl 2-phenylhex-4-enoate

C13H16O2 — CID 141185877

IUPACmethyl 2-phenylhex-4-enoate
SMILESCC=CCC(C(=O)OC)c1ccccc1
InChIInChI=1S/C13H16O2/c1-3-4-10-12(13(14)15-2)11-8-6-5-7-9-11/h3-9,12H,10H2,1-2H3
InChIKeyPOSMKBGESDYFGB-UHFFFAOYSA-N
MW204.27 g/mol
LogP2.91
Rot. Bonds4

About methyl 2-phenylhex-4-enoate

methyl 2-phenylhex-4-enoate (PubChem CID 141185877) has the molecular formula C13H16O2 and a molecular weight of 204.27 g/mol. Its IUPAC name is methyl 2-phenylhex-4-enoate.

Molecular Properties

Compound Namemethyl 2-phenylhex-4-enoate
PubChem CID141185877
Molecular FormulaC13H16O2
Molecular Weight204.27 g/mol
Exact Mass204.12
IUPAC Namemethyl 2-phenylhex-4-enoate
SMILESCC=CCC(C(=O)OC)c1ccccc1
InChIInChI=1S/C13H16O2/c1-3-4-10-12(13(14)15-2)11-8-6-5-7-9-11/h3-9,12H,10H2,1-2H3
InChIKeyPOSMKBGESDYFGB-UHFFFAOYSA-N
XLogP2.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 52.91
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

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methyl (2R)-3-amino-2-phenylpropanoate
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methyl 3-methylsulfinyl-2-phenylpropanoate
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methyl 4-amino-2-phenylbutanoate;hydrochloride
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methyl 2-(4-benzylphenyl)-4-oxobutanoate
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methyl 3-methylsulfonyl-2-phenylpropanoate
CID 64560571
methyl 6-oxo-2,5-diphenylhexanoate
CID 175142316
methyl 2-phenyl-3-trimethylsilyloxypropanoate
CID 552740
methyl 2-phenylheptanoate
CID 143443478
methyl 3-[bis(2-amino-2-oxoethyl)amino]-2-phenylpropanoate
CID 64567726
methyl 3-[ethyl(methyl)amino]-2-phenylpropanoate
CID 64567687

Frequently Asked Questions

What is the IUPAC name of methyl 2-phenylhex-4-enoate?
The IUPAC name of methyl 2-phenylhex-4-enoate (CID 141185877) is methyl 2-phenylhex-4-enoate.
What is the SMILES notation for methyl 2-phenylhex-4-enoate?
The canonical SMILES for methyl 2-phenylhex-4-enoate is CC=CCC(C(=O)OC)c1ccccc1.
What is the InChIKey of methyl 2-phenylhex-4-enoate?
The InChIKey is POSMKBGESDYFGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O2/c1-3-4-10-12(13(14)15-2)11-8-6-5-7-9-11/h3-9,12H,10H2,1-2H3.
What are the key properties of methyl 2-phenylhex-4-enoate?
methyl 2-phenylhex-4-enoate has a molecular weight of 204.27 g/mol, XLogP of 2.91, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-phenylhex-4-enoate is sourced from PubChem (CID 141185877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).