ethyl (2Z)-2-(1',7',7'-trimethylspiro[1,3-dihydroindene-2,3'-bicyclo[2.2.1]heptane]-2'-ylidene)acetate

C22H28O2 — CID 102216953

IUPACethyl (2Z)-2-(1',7',7'-trimethylspiro[1,3-dihydroindene-2,3'-bicyclo[2.2.1]heptane]-2'-ylidene)acetate
SMILESCCOC(=O)/C=C1/C2(Cc3ccccc3C2)C2CCC1(C)C2(C)C
InChIInChI=1S/C22H28O2/c1-5-24-19(23)12-18-21(4)11-10-17(20(21,2)3)22(18)13-15-8-6-7-9-16(15)14-22/h6-9,12,17H,5,10-11,13-14H2,1-4H3/b18-12+
InChIKeyMJSSAYMMGJDCRX-LDADJPATSA-N
MW324.46 g/mol
LogP4.72
Rot. Bonds2

About ethyl (2Z)-2-(1',7',7'-trimethylspiro[1,3-dihydroindene-2,3'-bicyclo[2.2.1]heptane]-2'-ylidene)acetate

ethyl (2Z)-2-(1',7',7'-trimethylspiro[1,3-dihydroindene-2,3'-bicyclo[2.2.1]heptane]-2'-ylidene)acetate (PubChem CID 102216953) has the molecular formula C22H28O2 and a molecular weight of 324.46 g/mol. Its IUPAC name is ethyl (2Z)-2-(1',7',7'-trimethylspiro[1,3-dihydroindene-2,3'-bicyclo[2.2.1]heptane]-2'-ylidene)acetate.

Molecular Properties

Compound Nameethyl (2Z)-2-(1',7',7'-trimethylspiro[1,3-dihydroindene-2,3'-bicyclo[2.2.1]heptane]-2'-ylidene)acetate
PubChem CID102216953
Molecular FormulaC22H28O2
Molecular Weight324.46 g/mol
Exact Mass324.21
IUPAC Nameethyl (2Z)-2-(1',7',7'-trimethylspiro[1,3-dihydroindene-2,3'-bicyclo[2.2.1]heptane]-2'-ylidene)acetate
SMILESCCOC(=O)/C=C1/C2(Cc3ccccc3C2)C2CCC1(C)C2(C)C
InChIInChI=1S/C22H28O2/c1-5-24-19(23)12-18-21(4)11-10-17(20(21,2)3)22(18)13-15-8-6-7-9-16(15)14-22/h6-9,12,17H,5,10-11,13-14H2,1-4H3/b18-12+
InChIKeyMJSSAYMMGJDCRX-LDADJPATSA-N
XLogP4.72
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.46
LogP ≤ 54.72
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 (2Z)-2-(1',7',7'-trimethylspiro[1,3-dihydroindene-2,3'-bicyclo[2.2.1]heptane]-2'-ylidene)acetate?
The IUPAC name of ethyl (2Z)-2-(1',7',7'-trimethylspiro[1,3-dihydroindene-2,3'-bicyclo[2.2.1]heptane]-2'-ylidene)acetate (CID 102216953) is ethyl (2Z)-2-(1',7',7'-trimethylspiro[1,3-dihydroindene-2,3'-bicyclo[2.2.1]heptane]-2'-ylidene)acetate.
What is the SMILES notation for ethyl (2Z)-2-(1',7',7'-trimethylspiro[1,3-dihydroindene-2,3'-bicyclo[2.2.1]heptane]-2'-ylidene)acetate?
The canonical SMILES for ethyl (2Z)-2-(1',7',7'-trimethylspiro[1,3-dihydroindene-2,3'-bicyclo[2.2.1]heptane]-2'-ylidene)acetate is CCOC(=O)/C=C1/C2(Cc3ccccc3C2)C2CCC1(C)C2(C)C.
What is the InChIKey of ethyl (2Z)-2-(1',7',7'-trimethylspiro[1,3-dihydroindene-2,3'-bicyclo[2.2.1]heptane]-2'-ylidene)acetate?
The InChIKey is MJSSAYMMGJDCRX-LDADJPATSA-N. The full InChI is InChI=1S/C22H28O2/c1-5-24-19(23)12-18-21(4)11-10-17(20(21,2)3)22(18)13-15-8-6-7-9-16(15)14-22/h6-9,12,17H,5,10-11,13-14H2,1-4H3/b18-12+.
What are the key properties of ethyl (2Z)-2-(1',7',7'-trimethylspiro[1,3-dihydroindene-2,3'-bicyclo[2.2.1]heptane]-2'-ylidene)acetate?
ethyl (2Z)-2-(1',7',7'-trimethylspiro[1,3-dihydroindene-2,3'-bicyclo[2.2.1]heptane]-2'-ylidene)acetate has a molecular weight of 324.46 g/mol, XLogP of 4.72, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-2-(1',7',7'-trimethylspiro[1,3-dihydroindene-2,3'-bicyclo[2.2.1]heptane]-2'-ylidene)acetate is sourced from PubChem (CID 102216953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).