ethyl (E)-3-[2,4-di(propan-2-yl)phenyl]prop-2-enoate

C17H24O2 — CID 22172571

IUPACethyl (E)-3-[2,4-di(propan-2-yl)phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(C(C)C)cc1C(C)C
InChIInChI=1S/C17H24O2/c1-6-19-17(18)10-9-14-7-8-15(12(2)3)11-16(14)13(4)5/h7-13H,6H2,1-5H3/b10-9+
InChIKeyXRLCQRMNGQRGOC-MDZDMXLPSA-N
MW260.38 g/mol
LogP4.51
Rot. Bonds5

About ethyl (E)-3-[2,4-di(propan-2-yl)phenyl]prop-2-enoate

ethyl (E)-3-[2,4-di(propan-2-yl)phenyl]prop-2-enoate (PubChem CID 22172571) has the molecular formula C17H24O2 and a molecular weight of 260.38 g/mol. Its IUPAC name is ethyl (E)-3-[2,4-di(propan-2-yl)phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[2,4-di(propan-2-yl)phenyl]prop-2-enoate
PubChem CID22172571
Molecular FormulaC17H24O2
Molecular Weight260.38 g/mol
Exact Mass260.18
IUPAC Nameethyl (E)-3-[2,4-di(propan-2-yl)phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(C(C)C)cc1C(C)C
InChIInChI=1S/C17H24O2/c1-6-19-17(18)10-9-14-7-8-15(12(2)3)11-16(14)13(4)5/h7-13H,6H2,1-5H3/b10-9+
InChIKeyXRLCQRMNGQRGOC-MDZDMXLPSA-N
XLogP4.51
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 54.51
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 Cinnamate
CID 637758
Butyl Cinnamate
CID 5273465
Isoamyl Cinnamate
CID 5273467
Isobutyl Cinnamate
CID 778574
Propyl Cinnamate
CID 5270647
2-Propenoic acid, 3-phenyl-, pentyl ester
CID 97841
2-Butenoic acid, 2-methyl-, 3-phenyl-2-propen-1-yl ester, (2E)-
CID 5367766
Octyl Cinnamate
CID 5273468
Citronellyl cinnamate
CID 6437720
(Z)-Ethyl cinnamate
CID 5284656
Diethyl p-phenylenediacrylate
CID 6441554
2-Propenoic acid, 3,3'-(1,2-ethenediyldi-4,1-phenylene)bis-, 1,1'-diethyl ester
CID 108492

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[2,4-di(propan-2-yl)phenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[2,4-di(propan-2-yl)phenyl]prop-2-enoate (CID 22172571) is ethyl (E)-3-[2,4-di(propan-2-yl)phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[2,4-di(propan-2-yl)phenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[2,4-di(propan-2-yl)phenyl]prop-2-enoate is CCOC(=O)/C=C/c1ccc(C(C)C)cc1C(C)C.
What is the InChIKey of ethyl (E)-3-[2,4-di(propan-2-yl)phenyl]prop-2-enoate?
The InChIKey is XRLCQRMNGQRGOC-MDZDMXLPSA-N. The full InChI is InChI=1S/C17H24O2/c1-6-19-17(18)10-9-14-7-8-15(12(2)3)11-16(14)13(4)5/h7-13H,6H2,1-5H3/b10-9+.
What are the key properties of ethyl (E)-3-[2,4-di(propan-2-yl)phenyl]prop-2-enoate?
ethyl (E)-3-[2,4-di(propan-2-yl)phenyl]prop-2-enoate has a molecular weight of 260.38 g/mol, XLogP of 4.51, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[2,4-di(propan-2-yl)phenyl]prop-2-enoate is sourced from PubChem (CID 22172571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).