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

C17H22O2 — CID 164546916

IUPACspiro[6.6]trideca-1,3,5-trien-6-yl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1=CC=CC=CC12CCCCCC2
InChIInChI=1S/C17H22O2/c1-14(2)16(18)19-15-10-6-5-9-13-17(15)11-7-3-4-8-12-17/h5-6,9-10,13H,1,3-4,7-8,11-12H2,2H3
InChIKeyKFDJGAVNVUTECT-UHFFFAOYSA-N
MW258.36 g/mol
LogP4.46
Rot. Bonds2

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

spiro[6.6]trideca-1,3,5-trien-6-yl 2-methylprop-2-enoate (PubChem CID 164546916) has the molecular formula C17H22O2 and a molecular weight of 258.36 g/mol. Its IUPAC name is spiro[6.6]trideca-1,3,5-trien-6-yl 2-methylprop-2-enoate.

Molecular Properties

Compound Namespiro[6.6]trideca-1,3,5-trien-6-yl 2-methylprop-2-enoate
PubChem CID164546916
Molecular FormulaC17H22O2
Molecular Weight258.36 g/mol
Exact Mass258.16
IUPAC Namespiro[6.6]trideca-1,3,5-trien-6-yl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1=CC=CC=CC12CCCCCC2
InChIInChI=1S/C17H22O2/c1-14(2)16(18)19-15-10-6-5-9-13-17(15)11-7-3-4-8-12-17/h5-6,9-10,13H,1,3-4,7-8,11-12H2,2H3
InChIKeyKFDJGAVNVUTECT-UHFFFAOYSA-N
XLogP4.46
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 54.46
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
[(E)-7,10-dimethyl-3,6-dimethylideneundec-4-en-5-yl] prop-2-enoate;ethane
CID 145122550
[4-(5-Methylhexan-2-yl)cyclohexa-1,3-dien-1-yl] prop-2-enoate
CID 145488508
[4-[2-Methyl-2-[4-[4-(2-methylprop-2-enoyloxy)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]propyl]cyclohexa-1,3-dien-1-yl] 2-methylprop-2-enoate
CID 155219814
[4-[4-[2-Methyl-1-(4-prop-2-enoyloxycyclohexa-1,3-dien-1-yl)propan-2-yl]cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl] 2-methylprop-2-enoate
CID 155219816
[4-[4-[4-(2-Methyl-3-prop-2-enoyloxybutan-2-yl)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl] 2-methylprop-2-enoate
CID 155219846
[4-[4-[2-Methyl-2-(4-prop-2-enoyloxycyclohexa-1,3-dien-1-yl)propyl]cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl] 2-methylprop-2-enoate
CID 155219860
[4-[2,3-Dimethyl-3-(4-prop-2-enoyloxycyclohexa-1,3-dien-1-yl)butan-2-yl]cyclohexa-1,3-dien-1-yl] 2-methylprop-2-enoate
CID 155219878
[4-[2,3-Dimethyl-3-(4-prop-2-enoyloxycyclohexa-1,3-dien-1-yl)butan-2-yl]cyclohexa-1,3-dien-1-yl] prop-2-enoate
CID 155219879
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

Frequently Asked Questions

What is the IUPAC name of spiro[6.6]trideca-1,3,5-trien-6-yl 2-methylprop-2-enoate?
The IUPAC name of spiro[6.6]trideca-1,3,5-trien-6-yl 2-methylprop-2-enoate (CID 164546916) is spiro[6.6]trideca-1,3,5-trien-6-yl 2-methylprop-2-enoate.
What is the SMILES notation for spiro[6.6]trideca-1,3,5-trien-6-yl 2-methylprop-2-enoate?
The canonical SMILES for spiro[6.6]trideca-1,3,5-trien-6-yl 2-methylprop-2-enoate is C=C(C)C(=O)OC1=CC=CC=CC12CCCCCC2.
What is the InChIKey of spiro[6.6]trideca-1,3,5-trien-6-yl 2-methylprop-2-enoate?
The InChIKey is KFDJGAVNVUTECT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O2/c1-14(2)16(18)19-15-10-6-5-9-13-17(15)11-7-3-4-8-12-17/h5-6,9-10,13H,1,3-4,7-8,11-12H2,2H3.
What are the key properties of spiro[6.6]trideca-1,3,5-trien-6-yl 2-methylprop-2-enoate?
spiro[6.6]trideca-1,3,5-trien-6-yl 2-methylprop-2-enoate has a molecular weight of 258.36 g/mol, XLogP of 4.46, 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 2-methylprop-2-enoate is sourced from PubChem (CID 164546916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).