ethyl (Z)-2-methyl-5-phenyl-3-prop-2-enoxypent-2-enoate

C17H22O3 — CID 101391406

IUPACethyl (Z)-2-methyl-5-phenyl-3-prop-2-enoxypent-2-enoate
SMILESC=CCO/C(CCc1ccccc1)=C(/C)C(=O)OCC
InChIInChI=1S/C17H22O3/c1-4-13-20-16(14(3)17(18)19-5-2)12-11-15-9-7-6-8-10-15/h4,6-10H,1,5,11-13H2,2-3H3/b16-14-
InChIKeyDRGKKSMCANHOFX-PEZBUJJGSA-N
MW274.36 g/mol
LogP3.66
Rot. Bonds8

About ethyl (Z)-2-methyl-5-phenyl-3-prop-2-enoxypent-2-enoate

ethyl (Z)-2-methyl-5-phenyl-3-prop-2-enoxypent-2-enoate (PubChem CID 101391406) has the molecular formula C17H22O3 and a molecular weight of 274.36 g/mol. Its IUPAC name is ethyl (Z)-2-methyl-5-phenyl-3-prop-2-enoxypent-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-methyl-5-phenyl-3-prop-2-enoxypent-2-enoate
PubChem CID101391406
Molecular FormulaC17H22O3
Molecular Weight274.36 g/mol
Exact Mass274.16
IUPAC Nameethyl (Z)-2-methyl-5-phenyl-3-prop-2-enoxypent-2-enoate
SMILESC=CCO/C(CCc1ccccc1)=C(/C)C(=O)OCC
InChIInChI=1S/C17H22O3/c1-4-13-20-16(14(3)17(18)19-5-2)12-11-15-9-7-6-8-10-15/h4,6-10H,1,5,11-13H2,2-3H3/b16-14-
InChIKeyDRGKKSMCANHOFX-PEZBUJJGSA-N
XLogP3.66
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-2-methyl-5-phenyl-3-prop-2-enoxypent-2-enoic acid
CID 101391399
(E)-3-ethoxy-2-methyl-5-phenylpent-2-enoic acid
CID 101358175
ethyl 2,3-dioxo-5-phenylpentanoate
CID 125467281
3-ethoxycarbonyl-5-phenylpent-2-enoic acid
CID 54034231
ethyl 2-benzhydrylidene-4-phenylbutanoate
CID 102018075
azane;ethyl 2,3-dimethyl-4-phenylbut-2-enoate
CID 175226549
ethyl 2-imino-4-phenylbutanoate
CID 89001230
ethyl 3-phenylpropanoate;propanal
CID 90891703
4-phenylbutan-2-one;prop-1-ene
CID 166128425
(4Z)-4-methyl-5-(2-phenylethyl)octa-4,7-dien-3-one
CID 11368501
diethyl (Z)-2-phenyl-3-(2-phenylethyl)but-2-enedioate
CID 154407365
ethyl 3-hydroxy-2-methyl-3-phenylprop-2-enoate
CID 174429046

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2-methyl-5-phenyl-3-prop-2-enoxypent-2-enoate?
The IUPAC name of ethyl (Z)-2-methyl-5-phenyl-3-prop-2-enoxypent-2-enoate (CID 101391406) is ethyl (Z)-2-methyl-5-phenyl-3-prop-2-enoxypent-2-enoate.
What is the SMILES notation for ethyl (Z)-2-methyl-5-phenyl-3-prop-2-enoxypent-2-enoate?
The canonical SMILES for ethyl (Z)-2-methyl-5-phenyl-3-prop-2-enoxypent-2-enoate is C=CCO/C(CCc1ccccc1)=C(/C)C(=O)OCC.
What is the InChIKey of ethyl (Z)-2-methyl-5-phenyl-3-prop-2-enoxypent-2-enoate?
The InChIKey is DRGKKSMCANHOFX-PEZBUJJGSA-N. The full InChI is InChI=1S/C17H22O3/c1-4-13-20-16(14(3)17(18)19-5-2)12-11-15-9-7-6-8-10-15/h4,6-10H,1,5,11-13H2,2-3H3/b16-14-.
What are the key properties of ethyl (Z)-2-methyl-5-phenyl-3-prop-2-enoxypent-2-enoate?
ethyl (Z)-2-methyl-5-phenyl-3-prop-2-enoxypent-2-enoate has a molecular weight of 274.36 g/mol, XLogP of 3.66, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-methyl-5-phenyl-3-prop-2-enoxypent-2-enoate is sourced from PubChem (CID 101391406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).