spiro[4.4]nona-1,3-dien-4-yl prop-2-enoate

C12H14O2 — CID 164546626

IUPACspiro[4.4]nona-1,3-dien-4-yl prop-2-enoate
SMILESC=CC(=O)OC1=CC=CC12CCCC2
InChIInChI=1S/C12H14O2/c1-2-11(13)14-10-6-5-9-12(10)7-3-4-8-12/h2,5-6,9H,1,3-4,7-8H2
InChIKeyDFBWDRFDTNZAEM-UHFFFAOYSA-N
MW190.24 g/mol
LogP2.73
Rot. Bonds2

About spiro[4.4]nona-1,3-dien-4-yl prop-2-enoate

spiro[4.4]nona-1,3-dien-4-yl prop-2-enoate (PubChem CID 164546626) has the molecular formula C12H14O2 and a molecular weight of 190.24 g/mol. Its IUPAC name is spiro[4.4]nona-1,3-dien-4-yl prop-2-enoate.

Molecular Properties

Compound Namespiro[4.4]nona-1,3-dien-4-yl prop-2-enoate
PubChem CID164546626
Molecular FormulaC12H14O2
Molecular Weight190.24 g/mol
Exact Mass190.10
IUPAC Namespiro[4.4]nona-1,3-dien-4-yl prop-2-enoate
SMILESC=CC(=O)OC1=CC=CC12CCCC2
InChIInChI=1S/C12H14O2/c1-2-11(13)14-10-6-5-9-12(10)7-3-4-8-12/h2,5-6,9H,1,3-4,7-8H2
InChIKeyDFBWDRFDTNZAEM-UHFFFAOYSA-N
XLogP2.73
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.24
LogP ≤ 52.73
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

2-Bicyclo[2.2.1]hept-2-enyl prop-2-enoate
CID 54013059
Spiro[4.4]nona-1,3-dien-4-yl 2-methylprop-2-enoate
CID 164546595
Spiro[4.5]deca-1,3-dien-4-yl prop-2-enoate
CID 164546627
Spiro[4.6]undeca-1,3-dien-4-yl prop-2-enoate
CID 164546682
Spiro[4.6]undeca-1,3,10-trien-4-yl prop-2-enoate
CID 164546880

Frequently Asked Questions

What is the IUPAC name of spiro[4.4]nona-1,3-dien-4-yl prop-2-enoate?
The IUPAC name of spiro[4.4]nona-1,3-dien-4-yl prop-2-enoate (CID 164546626) is spiro[4.4]nona-1,3-dien-4-yl prop-2-enoate.
What is the SMILES notation for spiro[4.4]nona-1,3-dien-4-yl prop-2-enoate?
The canonical SMILES for spiro[4.4]nona-1,3-dien-4-yl prop-2-enoate is C=CC(=O)OC1=CC=CC12CCCC2.
What is the InChIKey of spiro[4.4]nona-1,3-dien-4-yl prop-2-enoate?
The InChIKey is DFBWDRFDTNZAEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O2/c1-2-11(13)14-10-6-5-9-12(10)7-3-4-8-12/h2,5-6,9H,1,3-4,7-8H2.
What are the key properties of spiro[4.4]nona-1,3-dien-4-yl prop-2-enoate?
spiro[4.4]nona-1,3-dien-4-yl prop-2-enoate has a molecular weight of 190.24 g/mol, XLogP of 2.73, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for spiro[4.4]nona-1,3-dien-4-yl prop-2-enoate is sourced from PubChem (CID 164546626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).