ethyl (Z)-3-methyl-4-phenylbut-2-enoate

C13H16O2 — CID 14661101

IUPACethyl (Z)-3-methyl-4-phenylbut-2-enoate
SMILESCCOC(=O)/C=C(/C)Cc1ccccc1
InChIInChI=1S/C13H16O2/c1-3-15-13(14)10-11(2)9-12-7-5-4-6-8-12/h4-8,10H,3,9H2,1-2H3/b11-10-
InChIKeyQLWHNDGMFGORBQ-KHPPLWFESA-N
MW204.27 g/mol
LogP2.74
Rot. Bonds4

About ethyl (Z)-3-methyl-4-phenylbut-2-enoate

ethyl (Z)-3-methyl-4-phenylbut-2-enoate (PubChem CID 14661101) has the molecular formula C13H16O2 and a molecular weight of 204.27 g/mol. Its IUPAC name is ethyl (Z)-3-methyl-4-phenylbut-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-methyl-4-phenylbut-2-enoate
PubChem CID14661101
Molecular FormulaC13H16O2
Molecular Weight204.27 g/mol
Exact Mass204.12
IUPAC Nameethyl (Z)-3-methyl-4-phenylbut-2-enoate
SMILESCCOC(=O)/C=C(/C)Cc1ccccc1
InChIInChI=1S/C13H16O2/c1-3-15-13(14)10-11(2)9-12-7-5-4-6-8-12/h4-8,10H,3,9H2,1-2H3/b11-10-
InChIKeyQLWHNDGMFGORBQ-KHPPLWFESA-N
XLogP2.74
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 ≤ 52.74
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

ethyl 3-benzyl-4-phenylbut-2-enoate
CID 10850364
ethyl 4-(4-methoxyphenyl)-3-methylbut-2-enoate
CID 54482573
ethyl (Z)-3,5-dimethyl-6-phenylhex-2-enoate
CID 142907956
3-methyl-4-phenylbut-2-enoic acid
CID 22414
(E)-3-methyl-4-phenylbut-2-enoic acid
CID 6369541
(E)-4-methyl-1,5-diphenylpent-3-en-2-one
CID 12877597
benzyl 3-methylpent-2-enoate
CID 123956810
ethyl (E)-3-diethoxyphosphoryl-4-phenylbut-2-enoate
CID 13288536
ethyl 2-phenylacetate
CID 7590
benzyl (Z)-3-methylhex-2-enoate
CID 70913507
ethyl 4-(1,3-benzodioxol-5-yl)-3-methylbut-2-enoate
CID 151942297
CID 70551914
CID 70551914

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-methyl-4-phenylbut-2-enoate?
The IUPAC name of ethyl (Z)-3-methyl-4-phenylbut-2-enoate (CID 14661101) is ethyl (Z)-3-methyl-4-phenylbut-2-enoate.
What is the SMILES notation for ethyl (Z)-3-methyl-4-phenylbut-2-enoate?
The canonical SMILES for ethyl (Z)-3-methyl-4-phenylbut-2-enoate is CCOC(=O)/C=C(/C)Cc1ccccc1.
What is the InChIKey of ethyl (Z)-3-methyl-4-phenylbut-2-enoate?
The InChIKey is QLWHNDGMFGORBQ-KHPPLWFESA-N. The full InChI is InChI=1S/C13H16O2/c1-3-15-13(14)10-11(2)9-12-7-5-4-6-8-12/h4-8,10H,3,9H2,1-2H3/b11-10-.
What are the key properties of ethyl (Z)-3-methyl-4-phenylbut-2-enoate?
ethyl (Z)-3-methyl-4-phenylbut-2-enoate has a molecular weight of 204.27 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-methyl-4-phenylbut-2-enoate is sourced from PubChem (CID 14661101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).