(3-methoxy-3-oxoprop-1-en-2-yl) 2-methylprop-2-enoate;[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] prop-2-enoate

C21H30O6 — CID 174847929

IUPAC(3-methoxy-3-oxoprop-1-en-2-yl) 2-methylprop-2-enoate;[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] prop-2-enoate
SMILESC=C(C)C(=O)OC(=C)C(=O)OC.C=CC(=O)OC1C[C@H]2CC[C@@]1(C)C2(C)C
InChIInChI=1S/C13H20O2.C8H10O4/c1-5-11(14)15-10-8-9-6-7-13(10,4)12(9,2)3;1-5(2)7(9)12-6(3)8(10)11-4/h5,9-10H,1,6-8H2,2-4H3;1,3H2,2,4H3/t9-,10?,13-;/m1./s1
InChIKeyORMGTROMDJULHI-BYUSNUGWSA-N
MW378.47 g/mol
LogP3.72
Rot. Bonds5

About (3-methoxy-3-oxoprop-1-en-2-yl) 2-methylprop-2-enoate;[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] prop-2-enoate

(3-methoxy-3-oxoprop-1-en-2-yl) 2-methylprop-2-enoate;[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] prop-2-enoate (PubChem CID 174847929) has the molecular formula C21H30O6 and a molecular weight of 378.47 g/mol. Its IUPAC name is (3-methoxy-3-oxoprop-1-en-2-yl) 2-methylprop-2-enoate;[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] prop-2-enoate.

Molecular Properties

Compound Name(3-methoxy-3-oxoprop-1-en-2-yl) 2-methylprop-2-enoate;[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] prop-2-enoate
PubChem CID174847929
Molecular FormulaC21H30O6
Molecular Weight378.47 g/mol
Exact Mass378.20
IUPAC Name(3-methoxy-3-oxoprop-1-en-2-yl) 2-methylprop-2-enoate;[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] prop-2-enoate
SMILESC=C(C)C(=O)OC(=C)C(=O)OC.C=CC(=O)OC1C[C@H]2CC[C@@]1(C)C2(C)C
InChIInChI=1S/C13H20O2.C8H10O4/c1-5-11(14)15-10-8-9-6-7-13(10,4)12(9,2)3;1-5(2)7(9)12-6(3)8(10)11-4/h5,9-10H,1,6-8H2,2-4H3;1,3H2,2,4H3/t9-,10?,13-;/m1./s1
InChIKeyORMGTROMDJULHI-BYUSNUGWSA-N
XLogP3.72
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (3-methoxy-3-oxoprop-1-en-2-yl) 2-methylprop-2-enoate;[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] prop-2-enoate
CID 904858
2-methylprop-2-enoic acid;1,7,7-trimethylbicyclo[2.2.1]heptane;[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate;[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] prop-2-enoate
CID 174941966
prop-2-enoic acid;[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate
CID 174869515
2-methylprop-2-enoic acid;[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate
CID 66952615
bis(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) (E)-2-methylbut-2-enedioate
CID 171775158
(3-methoxy-3-oxoprop-1-en-2-yl) 2-methylprop-2-enoate;methyl prop-2-enoate
CID 174822092
(Z)-4-oxo-4-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]but-2-enoic acid
CID 94860445
[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (Z)-2-methylbut-2-enoate
CID 6428437
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-chloroprop-2-enoate
CID 139519667
[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-formamidoprop-2-enoate
CID 174391355
ethene;[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate
CID 134330267
[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate
CID 6950273

Frequently Asked Questions

What is the IUPAC name of (3-methoxy-3-oxoprop-1-en-2-yl) 2-methylprop-2-enoate;[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] prop-2-enoate?
The IUPAC name of (3-methoxy-3-oxoprop-1-en-2-yl) 2-methylprop-2-enoate;[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] prop-2-enoate (CID 174847929) is (3-methoxy-3-oxoprop-1-en-2-yl) 2-methylprop-2-enoate;[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] prop-2-enoate.
What is the SMILES notation for (3-methoxy-3-oxoprop-1-en-2-yl) 2-methylprop-2-enoate;[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] prop-2-enoate?
The canonical SMILES for (3-methoxy-3-oxoprop-1-en-2-yl) 2-methylprop-2-enoate;[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] prop-2-enoate is C=C(C)C(=O)OC(=C)C(=O)OC.C=CC(=O)OC1C[C@H]2CC[C@@]1(C)C2(C)C.
What is the InChIKey of (3-methoxy-3-oxoprop-1-en-2-yl) 2-methylprop-2-enoate;[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] prop-2-enoate?
The InChIKey is ORMGTROMDJULHI-BYUSNUGWSA-N. The full InChI is InChI=1S/C13H20O2.C8H10O4/c1-5-11(14)15-10-8-9-6-7-13(10,4)12(9,2)3;1-5(2)7(9)12-6(3)8(10)11-4/h5,9-10H,1,6-8H2,2-4H3;1,3H2,2,4H3/t9-,10?,13-;/m1./s1.
What are the key properties of (3-methoxy-3-oxoprop-1-en-2-yl) 2-methylprop-2-enoate;[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] prop-2-enoate?
(3-methoxy-3-oxoprop-1-en-2-yl) 2-methylprop-2-enoate;[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] prop-2-enoate has a molecular weight of 378.47 g/mol, XLogP of 3.72, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxy-3-oxoprop-1-en-2-yl) 2-methylprop-2-enoate;[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] prop-2-enoate is sourced from PubChem (CID 174847929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).