spiro[6.6]trideca-1,3,5-trien-6-yl prop-2-enoate

C16H20O2 — CID 164546547

IUPACspiro[6.6]trideca-1,3,5-trien-6-yl prop-2-enoate
SMILESC=CC(=O)OC1=CC=CC=CC12CCCCCC2
InChIInChI=1S/C16H20O2/c1-2-15(17)18-14-10-6-5-9-13-16(14)11-7-3-4-8-12-16/h2,5-6,9-10,13H,1,3-4,7-8,11-12H2
InChIKeyKLPJJEOAYYNHLW-UHFFFAOYSA-N
MW244.33 g/mol
LogP4.07
Rot. Bonds2

About spiro[6.6]trideca-1,3,5-trien-6-yl prop-2-enoate

spiro[6.6]trideca-1,3,5-trien-6-yl prop-2-enoate (PubChem CID 164546547) has the molecular formula C16H20O2 and a molecular weight of 244.33 g/mol. Its IUPAC name is spiro[6.6]trideca-1,3,5-trien-6-yl prop-2-enoate.

Molecular Properties

Compound Namespiro[6.6]trideca-1,3,5-trien-6-yl prop-2-enoate
PubChem CID164546547
Molecular FormulaC16H20O2
Molecular Weight244.33 g/mol
Exact Mass244.15
IUPAC Namespiro[6.6]trideca-1,3,5-trien-6-yl prop-2-enoate
SMILESC=CC(=O)OC1=CC=CC=CC12CCCCCC2
InChIInChI=1S/C16H20O2/c1-2-15(17)18-14-10-6-5-9-13-16(14)11-7-3-4-8-12-16/h2,5-6,9-10,13H,1,3-4,7-8,11-12H2
InChIKeyKLPJJEOAYYNHLW-UHFFFAOYSA-N
XLogP4.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 54.07
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

[(5S)-5,6,6-triethyl-2-methyl-5-prop-1-en-2-ylcyclohexen-1-yl] prop-2-enoate
CID 140079535
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[4.5]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[5.6]dodeca-2,4,11-trien-5-yl prop-2-enoate
CID 164546829
Spiro[4.6]undeca-1,3,10-trien-4-yl prop-2-enoate
CID 164546880
Spiro[6.6]trideca-1,3,5-trien-6-yl 2-methylprop-2-enoate
CID 164546916
(5,5-Dipentylcyclohexa-1,3-dien-1-yl) prop-2-enoate
CID 175426958

Frequently Asked Questions

What is the IUPAC name of spiro[6.6]trideca-1,3,5-trien-6-yl prop-2-enoate?
The IUPAC name of spiro[6.6]trideca-1,3,5-trien-6-yl prop-2-enoate (CID 164546547) is spiro[6.6]trideca-1,3,5-trien-6-yl prop-2-enoate.
What is the SMILES notation for spiro[6.6]trideca-1,3,5-trien-6-yl prop-2-enoate?
The canonical SMILES for spiro[6.6]trideca-1,3,5-trien-6-yl prop-2-enoate is C=CC(=O)OC1=CC=CC=CC12CCCCCC2.
What is the InChIKey of spiro[6.6]trideca-1,3,5-trien-6-yl prop-2-enoate?
The InChIKey is KLPJJEOAYYNHLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O2/c1-2-15(17)18-14-10-6-5-9-13-16(14)11-7-3-4-8-12-16/h2,5-6,9-10,13H,1,3-4,7-8,11-12H2.
What are the key properties of spiro[6.6]trideca-1,3,5-trien-6-yl prop-2-enoate?
spiro[6.6]trideca-1,3,5-trien-6-yl prop-2-enoate has a molecular weight of 244.33 g/mol, XLogP of 4.07, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for spiro[6.6]trideca-1,3,5-trien-6-yl prop-2-enoate is sourced from PubChem (CID 164546547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).