spiro[4.5]deca-1,3-dien-4-yl prop-2-enoate

C13H16O2 — CID 164546627

IUPACspiro[4.5]deca-1,3-dien-4-yl prop-2-enoate
SMILESC=CC(=O)OC1=CC=CC12CCCCC2
InChIInChI=1S/C13H16O2/c1-2-12(14)15-11-7-6-10-13(11)8-4-3-5-9-13/h2,6-7,10H,1,3-5,8-9H2
InChIKeyYUBXOQZLAHJRRE-UHFFFAOYSA-N
MW204.27 g/mol
LogP3.12
Rot. Bonds2

About spiro[4.5]deca-1,3-dien-4-yl prop-2-enoate

spiro[4.5]deca-1,3-dien-4-yl prop-2-enoate (PubChem CID 164546627) has the molecular formula C13H16O2 and a molecular weight of 204.27 g/mol. Its IUPAC name is spiro[4.5]deca-1,3-dien-4-yl prop-2-enoate.

Molecular Properties

Compound Namespiro[4.5]deca-1,3-dien-4-yl prop-2-enoate
PubChem CID164546627
Molecular FormulaC13H16O2
Molecular Weight204.27 g/mol
Exact Mass204.12
IUPAC Namespiro[4.5]deca-1,3-dien-4-yl prop-2-enoate
SMILESC=CC(=O)OC1=CC=CC12CCCCC2
InChIInChI=1S/C13H16O2/c1-2-12(14)15-11-7-6-10-13(11)8-4-3-5-9-13/h2,6-7,10H,1,3-5,8-9H2
InChIKeyYUBXOQZLAHJRRE-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

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[6.6]trideca-1,3,5-trien-6-yl prop-2-enoate
CID 164546547
Spiro[4.4]nona-1,3-dien-4-yl prop-2-enoate
CID 164546626
Spiro[4.6]undeca-1,3-dien-4-yl prop-2-enoate
CID 164546682
Spiro[4.5]deca-1,3-dien-4-yl 2-methylprop-2-enoate
CID 164546718
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
(2,6,6-Trimethylcyclohexen-1-yl) undeca-2,4,6,8,10-pentaenoate
CID 173469605
(5,5-Dipentylcyclohexa-1,3-dien-1-yl) prop-2-enoate
CID 175426958

Frequently Asked Questions

What is the IUPAC name of spiro[4.5]deca-1,3-dien-4-yl prop-2-enoate?
The IUPAC name of spiro[4.5]deca-1,3-dien-4-yl prop-2-enoate (CID 164546627) is spiro[4.5]deca-1,3-dien-4-yl prop-2-enoate.
What is the SMILES notation for spiro[4.5]deca-1,3-dien-4-yl prop-2-enoate?
The canonical SMILES for spiro[4.5]deca-1,3-dien-4-yl prop-2-enoate is C=CC(=O)OC1=CC=CC12CCCCC2.
What is the InChIKey of spiro[4.5]deca-1,3-dien-4-yl prop-2-enoate?
The InChIKey is YUBXOQZLAHJRRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O2/c1-2-12(14)15-11-7-6-10-13(11)8-4-3-5-9-13/h2,6-7,10H,1,3-5,8-9H2.
What are the key properties of spiro[4.5]deca-1,3-dien-4-yl prop-2-enoate?
spiro[4.5]deca-1,3-dien-4-yl prop-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[4.5]deca-1,3-dien-4-yl prop-2-enoate is sourced from PubChem (CID 164546627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).