ethyl (E)-3-(3-propan-2-yl-2-propylphenyl)prop-2-enoate

C17H24O2 — CID 130371473

IUPACethyl (E)-3-(3-propan-2-yl-2-propylphenyl)prop-2-enoate
SMILESCCCc1c(/C=C/C(=O)OCC)cccc1C(C)C
InChIInChI=1S/C17H24O2/c1-5-8-16-14(11-12-17(18)19-6-2)9-7-10-15(16)13(3)4/h7,9-13H,5-6,8H2,1-4H3/b12-11+
InChIKeyXLOXYYWXMSEJIF-VAWYXSNFSA-N
MW260.38 g/mol
LogP4.34
Rot. Bonds6

About ethyl (E)-3-(3-propan-2-yl-2-propylphenyl)prop-2-enoate

ethyl (E)-3-(3-propan-2-yl-2-propylphenyl)prop-2-enoate (PubChem CID 130371473) has the molecular formula C17H24O2 and a molecular weight of 260.38 g/mol. Its IUPAC name is ethyl (E)-3-(3-propan-2-yl-2-propylphenyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(3-propan-2-yl-2-propylphenyl)prop-2-enoate
PubChem CID130371473
Molecular FormulaC17H24O2
Molecular Weight260.38 g/mol
Exact Mass260.18
IUPAC Nameethyl (E)-3-(3-propan-2-yl-2-propylphenyl)prop-2-enoate
SMILESCCCc1c(/C=C/C(=O)OCC)cccc1C(C)C
InChIInChI=1S/C17H24O2/c1-5-8-16-14(11-12-17(18)19-6-2)9-7-10-15(16)13(3)4/h7,9-13H,5-6,8H2,1-4H3/b12-11+
InChIKeyXLOXYYWXMSEJIF-VAWYXSNFSA-N
XLogP4.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 54.34
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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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(3-propan-2-yl-2-propylphenyl)prop-2-enoate?
The IUPAC name of ethyl (E)-3-(3-propan-2-yl-2-propylphenyl)prop-2-enoate (CID 130371473) is ethyl (E)-3-(3-propan-2-yl-2-propylphenyl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-(3-propan-2-yl-2-propylphenyl)prop-2-enoate?
The canonical SMILES for ethyl (E)-3-(3-propan-2-yl-2-propylphenyl)prop-2-enoate is CCCc1c(/C=C/C(=O)OCC)cccc1C(C)C.
What is the InChIKey of ethyl (E)-3-(3-propan-2-yl-2-propylphenyl)prop-2-enoate?
The InChIKey is XLOXYYWXMSEJIF-VAWYXSNFSA-N. The full InChI is InChI=1S/C17H24O2/c1-5-8-16-14(11-12-17(18)19-6-2)9-7-10-15(16)13(3)4/h7,9-13H,5-6,8H2,1-4H3/b12-11+.
What are the key properties of ethyl (E)-3-(3-propan-2-yl-2-propylphenyl)prop-2-enoate?
ethyl (E)-3-(3-propan-2-yl-2-propylphenyl)prop-2-enoate has a molecular weight of 260.38 g/mol, XLogP of 4.34, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(3-propan-2-yl-2-propylphenyl)prop-2-enoate is sourced from PubChem (CID 130371473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).