(1,3,4,5,6-pentamethyl-2-bicyclo[2.2.0]hexa-2,5-dienyl)methyl 2-methylprop-2-enoate

C16H22O2 — CID 21020518

IUPAC(1,3,4,5,6-pentamethyl-2-bicyclo[2.2.0]hexa-2,5-dienyl)methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC1=C(C)C2(C)C(C)=C(C)C12C
InChIInChI=1S/C16H22O2/c1-9(2)14(17)18-8-13-12(5)15(6)10(3)11(4)16(13,15)7/h1,8H2,2-7H3
InChIKeyJQUDKIJXHYRWEH-UHFFFAOYSA-N
MW246.35 g/mol
LogP3.80
Rot. Bonds3

About (1,3,4,5,6-pentamethyl-2-bicyclo[2.2.0]hexa-2,5-dienyl)methyl 2-methylprop-2-enoate

(1,3,4,5,6-pentamethyl-2-bicyclo[2.2.0]hexa-2,5-dienyl)methyl 2-methylprop-2-enoate (PubChem CID 21020518) has the molecular formula C16H22O2 and a molecular weight of 246.35 g/mol. Its IUPAC name is (1,3,4,5,6-pentamethyl-2-bicyclo[2.2.0]hexa-2,5-dienyl)methyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name(1,3,4,5,6-pentamethyl-2-bicyclo[2.2.0]hexa-2,5-dienyl)methyl 2-methylprop-2-enoate
PubChem CID21020518
Molecular FormulaC16H22O2
Molecular Weight246.35 g/mol
Exact Mass246.16
IUPAC Name(1,3,4,5,6-pentamethyl-2-bicyclo[2.2.0]hexa-2,5-dienyl)methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC1=C(C)C2(C)C(C)=C(C)C12C
InChIInChI=1S/C16H22O2/c1-9(2)14(17)18-8-13-12(5)15(6)10(3)11(4)16(13,15)7/h1,8H2,2-7H3
InChIKeyJQUDKIJXHYRWEH-UHFFFAOYSA-N
XLogP3.80
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 53.80
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

ethyl 2-methylprop-2-enoate
CID 130475774
[(1Z)-2-(2-methylprop-2-enoyloxymethyl)cyclodecen-1-yl]methyl 2-methylprop-2-enoate
CID 118047267
sodium ethyl 2-methylprop-2-enoate
CID 23346885
ethyl 2-methylprop-2-enoate;phosphane
CID 159151613
ethane;bis(ethyl 2-methylprop-2-enoate)
CID 146295289
ethyl 2-methylprop-2-enoate;methane
CID 159235789
2-O-methyl 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] 3,4,5,6-tetramethylbicyclo[2.2.0]hexa-2,5-diene-1,2-dicarboxylate
CID 90906820
sodium;ethyl 2-methylprop-2-enoate;hydride
CID 173442862
ethene;2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate
CID 173009937
hydroxymethyl 2-methylprop-2-enoate
CID 159274421
2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate;dodecakis(prop-1-ene)
CID 173326779
2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate;hexakis(prop-1-ene)
CID 173226000

Frequently Asked Questions

What is the IUPAC name of (1,3,4,5,6-pentamethyl-2-bicyclo[2.2.0]hexa-2,5-dienyl)methyl 2-methylprop-2-enoate?
The IUPAC name of (1,3,4,5,6-pentamethyl-2-bicyclo[2.2.0]hexa-2,5-dienyl)methyl 2-methylprop-2-enoate (CID 21020518) is (1,3,4,5,6-pentamethyl-2-bicyclo[2.2.0]hexa-2,5-dienyl)methyl 2-methylprop-2-enoate.
What is the SMILES notation for (1,3,4,5,6-pentamethyl-2-bicyclo[2.2.0]hexa-2,5-dienyl)methyl 2-methylprop-2-enoate?
The canonical SMILES for (1,3,4,5,6-pentamethyl-2-bicyclo[2.2.0]hexa-2,5-dienyl)methyl 2-methylprop-2-enoate is C=C(C)C(=O)OCC1=C(C)C2(C)C(C)=C(C)C12C.
What is the InChIKey of (1,3,4,5,6-pentamethyl-2-bicyclo[2.2.0]hexa-2,5-dienyl)methyl 2-methylprop-2-enoate?
The InChIKey is JQUDKIJXHYRWEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O2/c1-9(2)14(17)18-8-13-12(5)15(6)10(3)11(4)16(13,15)7/h1,8H2,2-7H3.
What are the key properties of (1,3,4,5,6-pentamethyl-2-bicyclo[2.2.0]hexa-2,5-dienyl)methyl 2-methylprop-2-enoate?
(1,3,4,5,6-pentamethyl-2-bicyclo[2.2.0]hexa-2,5-dienyl)methyl 2-methylprop-2-enoate has a molecular weight of 246.35 g/mol, XLogP of 3.80, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3,4,5,6-pentamethyl-2-bicyclo[2.2.0]hexa-2,5-dienyl)methyl 2-methylprop-2-enoate is sourced from PubChem (CID 21020518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).