ethyl (E)-3-(3-propan-2-ylidene-4,5,6,7-tetrahydroisoindol-1-yl)prop-2-enoate

C16H21NO2 — CID 155711187

IUPACethyl (E)-3-(3-propan-2-ylidene-4,5,6,7-tetrahydroisoindol-1-yl)prop-2-enoate
SMILESCCOC(=O)/C=C/C1=NC(=C(C)C)C2=C1CCCC2
InChIInChI=1S/C16H21NO2/c1-4-19-15(18)10-9-14-12-7-5-6-8-13(12)16(17-14)11(2)3/h9-10H,4-8H2,1-3H3/b10-9+
InChIKeyDZVPTSKQJNXJMS-MDZDMXLPSA-N
MW259.35 g/mol
LogP3.72
Rot. Bonds3

About ethyl (E)-3-(3-propan-2-ylidene-4,5,6,7-tetrahydroisoindol-1-yl)prop-2-enoate

ethyl (E)-3-(3-propan-2-ylidene-4,5,6,7-tetrahydroisoindol-1-yl)prop-2-enoate (PubChem CID 155711187) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is ethyl (E)-3-(3-propan-2-ylidene-4,5,6,7-tetrahydroisoindol-1-yl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(3-propan-2-ylidene-4,5,6,7-tetrahydroisoindol-1-yl)prop-2-enoate
PubChem CID155711187
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Nameethyl (E)-3-(3-propan-2-ylidene-4,5,6,7-tetrahydroisoindol-1-yl)prop-2-enoate
SMILESCCOC(=O)/C=C/C1=NC(=C(C)C)C2=C1CCCC2
InChIInChI=1S/C16H21NO2/c1-4-19-15(18)10-9-14-12-7-5-6-8-13(12)16(17-14)11(2)3/h9-10H,4-8H2,1-3H3/b10-9+
InChIKeyDZVPTSKQJNXJMS-MDZDMXLPSA-N
XLogP3.72
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-ylidene-4,5,6,7-tetrahydroisoindol-1-yl)prop-2-enoate?
The IUPAC name of ethyl (E)-3-(3-propan-2-ylidene-4,5,6,7-tetrahydroisoindol-1-yl)prop-2-enoate (CID 155711187) is ethyl (E)-3-(3-propan-2-ylidene-4,5,6,7-tetrahydroisoindol-1-yl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-(3-propan-2-ylidene-4,5,6,7-tetrahydroisoindol-1-yl)prop-2-enoate?
The canonical SMILES for ethyl (E)-3-(3-propan-2-ylidene-4,5,6,7-tetrahydroisoindol-1-yl)prop-2-enoate is CCOC(=O)/C=C/C1=NC(=C(C)C)C2=C1CCCC2.
What is the InChIKey of ethyl (E)-3-(3-propan-2-ylidene-4,5,6,7-tetrahydroisoindol-1-yl)prop-2-enoate?
The InChIKey is DZVPTSKQJNXJMS-MDZDMXLPSA-N. The full InChI is InChI=1S/C16H21NO2/c1-4-19-15(18)10-9-14-12-7-5-6-8-13(12)16(17-14)11(2)3/h9-10H,4-8H2,1-3H3/b10-9+.
What are the key properties of ethyl (E)-3-(3-propan-2-ylidene-4,5,6,7-tetrahydroisoindol-1-yl)prop-2-enoate?
ethyl (E)-3-(3-propan-2-ylidene-4,5,6,7-tetrahydroisoindol-1-yl)prop-2-enoate has a molecular weight of 259.35 g/mol, XLogP of 3.72, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(3-propan-2-ylidene-4,5,6,7-tetrahydroisoindol-1-yl)prop-2-enoate is sourced from PubChem (CID 155711187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).