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

C13H16O2 — CID 164546595

IUPACspiro[4.4]nona-1,3-dien-4-yl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1=CC=CC12CCCC2
InChIInChI=1S/C13H16O2/c1-10(2)12(14)15-11-6-5-9-13(11)7-3-4-8-13/h5-6,9H,1,3-4,7-8H2,2H3
InChIKeyXPIDSLDRNVOLTQ-UHFFFAOYSA-N
MW204.27 g/mol
LogP3.12
Rot. Bonds2

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

spiro[4.4]nona-1,3-dien-4-yl 2-methylprop-2-enoate (PubChem CID 164546595) has the molecular formula C13H16O2 and a molecular weight of 204.27 g/mol. Its IUPAC name is spiro[4.4]nona-1,3-dien-4-yl 2-methylprop-2-enoate.

Molecular Properties

Compound Namespiro[4.4]nona-1,3-dien-4-yl 2-methylprop-2-enoate
PubChem CID164546595
Molecular FormulaC13H16O2
Molecular Weight204.27 g/mol
Exact Mass204.12
IUPAC Namespiro[4.4]nona-1,3-dien-4-yl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1=CC=CC12CCCC2
InChIInChI=1S/C13H16O2/c1-10(2)12(14)15-11-6-5-9-13(11)7-3-4-8-13/h5-6,9H,1,3-4,7-8H2,2H3
InChIKeyXPIDSLDRNVOLTQ-UHFFFAOYSA-N
XLogP3.12
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 53.12
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 (E)-3-(3-ethyl-1-oxo-2-oxaspiro[4.4]non-3-en-4-yl)prop-2-enoate
CID 134842056
3-Methylidene-5-pentylfuran-2-one
CID 18624701
5-Methyl-3-(3,5,5-trimethylhexylidene)furan-2-one
CID 66762454
(3-Ethenyl-2-bicyclo[2.2.1]hept-2-enyl) 2-methylprop-2-enoate
CID 69745562
[1-(Methoxymethyl)-2-bicyclo[2.2.1]hept-2-enyl] 2-methylprop-2-enoate
CID 88978642
[3-ethenyl-1,4,4-trimethyl-2-[(Z)-prop-1-enyl]cyclopent-2-en-1-yl] 2-methylprop-2-enoate
CID 134170354
(1-Methyl-2-bicyclo[2.2.1]hept-2-enyl) 2-methylprop-2-enoate
CID 139688528
(1-Ethenyl-2-bicyclo[2.2.1]hept-2-enyl) 2-methylprop-2-enoate
CID 140370082
Spiro[4.6]undeca-1,3-dien-4-yl 2-methylprop-2-enoate
CID 164546409
Spiro[4.6]undeca-1,3,10-trien-4-yl 2-methylprop-2-enoate
CID 164546425
Spiro[5.6]dodeca-2,4,11-trien-5-yl 2-methylprop-2-enoate
CID 164546443
Spiro[4.4]nona-1,3-dien-4-yl prop-2-enoate
CID 164546626

Frequently Asked Questions

What is the IUPAC name of spiro[4.4]nona-1,3-dien-4-yl 2-methylprop-2-enoate?
The IUPAC name of spiro[4.4]nona-1,3-dien-4-yl 2-methylprop-2-enoate (CID 164546595) is spiro[4.4]nona-1,3-dien-4-yl 2-methylprop-2-enoate.
What is the SMILES notation for spiro[4.4]nona-1,3-dien-4-yl 2-methylprop-2-enoate?
The canonical SMILES for spiro[4.4]nona-1,3-dien-4-yl 2-methylprop-2-enoate is C=C(C)C(=O)OC1=CC=CC12CCCC2.
What is the InChIKey of spiro[4.4]nona-1,3-dien-4-yl 2-methylprop-2-enoate?
The InChIKey is XPIDSLDRNVOLTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O2/c1-10(2)12(14)15-11-6-5-9-13(11)7-3-4-8-13/h5-6,9H,1,3-4,7-8H2,2H3.
What are the key properties of spiro[4.4]nona-1,3-dien-4-yl 2-methylprop-2-enoate?
spiro[4.4]nona-1,3-dien-4-yl 2-methylprop-2-enoate has a molecular weight of 204.27 g/mol, XLogP of 3.12, 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 2-methylprop-2-enoate is sourced from PubChem (CID 164546595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).