spiro[5.6]dodeca-2,4,11-trien-5-yl 2-methylprop-2-enoate

C16H20O2 — CID 164546443

IUPACspiro[5.6]dodeca-2,4,11-trien-5-yl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1=CC=CCC12C=CCCCC2
InChIInChI=1S/C16H20O2/c1-13(2)15(17)18-14-9-5-8-12-16(14)10-6-3-4-7-11-16/h5-6,8-10H,1,3-4,7,11-12H2,2H3
InChIKeyGQKYAZRLUQSRHJ-UHFFFAOYSA-N
MW244.33 g/mol
LogP4.07
Rot. Bonds2

About spiro[5.6]dodeca-2,4,11-trien-5-yl 2-methylprop-2-enoate

spiro[5.6]dodeca-2,4,11-trien-5-yl 2-methylprop-2-enoate (PubChem CID 164546443) has the molecular formula C16H20O2 and a molecular weight of 244.33 g/mol. Its IUPAC name is spiro[5.6]dodeca-2,4,11-trien-5-yl 2-methylprop-2-enoate.

Molecular Properties

Compound Namespiro[5.6]dodeca-2,4,11-trien-5-yl 2-methylprop-2-enoate
PubChem CID164546443
Molecular FormulaC16H20O2
Molecular Weight244.33 g/mol
Exact Mass244.15
IUPAC Namespiro[5.6]dodeca-2,4,11-trien-5-yl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1=CC=CCC12C=CCCCC2
InChIInChI=1S/C16H20O2/c1-13(2)15(17)18-14-9-5-8-12-16(14)10-6-3-4-7-11-16/h5-6,8-10H,1,3-4,7,11-12H2,2H3
InChIKeyGQKYAZRLUQSRHJ-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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Methyl 3-methyl-7-[3-(2,6,6-trimethylcyclohexen-1-yl)oxiren-2-yl]octa-2,4,6-trienoate
CID 91544285
12-Hydroxyretinoic acid gamma-lactone
CID 6441318
Fupyrone B
CID 170988542
5-(2,4-dimethylheptanyl)-3-methyl-2H-pyran-2-one, diastereomer 1
CID 91750803
5-(2,5-dimethylheptanyl)-3-methyl-2H-pyran-2-one, diastereomer 1
CID 91750804
5-(2-ethyl,5-methylheptanyl)-3-methyl-2H-pyran-2-one
CID 91750805
5-(3,5-dimethylheptanyl)-3-methyl-2H-pyran-2-one, diastereomer 1
CID 91750806
(5E)-5-[(E)-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enylidene]furan-2-one
CID 177451730
[5-Acetyloxy-2-cyclohept-2-en-1-yl-5-(2-methyloctan-2-yl)cyclohexa-1,3-dien-1-yl] acetate
CID 68980566
[4-(4-Propylcyclohexyl)cyclohexa-1,3-dien-1-yl] prop-2-enoate
CID 89328861
2-(3,5,5-Trimethylcyclohex-2-en-1-yl)propan-2-yl 2-methylprop-2-enoate
CID 89967244
(8-Methyl-6-propan-2-yl-1,7,8,8a-tetrahydronaphthalen-2-yl) prop-2-enoate
CID 126516813

Frequently Asked Questions

What is the IUPAC name of spiro[5.6]dodeca-2,4,11-trien-5-yl 2-methylprop-2-enoate?
The IUPAC name of spiro[5.6]dodeca-2,4,11-trien-5-yl 2-methylprop-2-enoate (CID 164546443) is spiro[5.6]dodeca-2,4,11-trien-5-yl 2-methylprop-2-enoate.
What is the SMILES notation for spiro[5.6]dodeca-2,4,11-trien-5-yl 2-methylprop-2-enoate?
The canonical SMILES for spiro[5.6]dodeca-2,4,11-trien-5-yl 2-methylprop-2-enoate is C=C(C)C(=O)OC1=CC=CCC12C=CCCCC2.
What is the InChIKey of spiro[5.6]dodeca-2,4,11-trien-5-yl 2-methylprop-2-enoate?
The InChIKey is GQKYAZRLUQSRHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O2/c1-13(2)15(17)18-14-9-5-8-12-16(14)10-6-3-4-7-11-16/h5-6,8-10H,1,3-4,7,11-12H2,2H3.
What are the key properties of spiro[5.6]dodeca-2,4,11-trien-5-yl 2-methylprop-2-enoate?
spiro[5.6]dodeca-2,4,11-trien-5-yl 2-methylprop-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[5.6]dodeca-2,4,11-trien-5-yl 2-methylprop-2-enoate is sourced from PubChem (CID 164546443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).