methyl (2Z)-2-[(3S,6R)-2-ethenyl-3,6,8-triethyl-5-oxatricyclo[4.2.1.03,9]nonan-4-ylidene]acetate

C19H28O3 — CID 134961745

IUPACmethyl (2Z)-2-[(3S,6R)-2-ethenyl-3,6,8-triethyl-5-oxatricyclo[4.2.1.03,9]nonan-4-ylidene]acetate
SMILESC=CC1C2C(CC)C[C@@]3(CC)O/C(=C\C(=O)OC)[C@]1(CC)C23
InChIInChI=1S/C19H28O3/c1-6-12-11-18(8-3)17-16(12)13(7-2)19(17,9-4)14(22-18)10-15(20)21-5/h7,10,12-13,16-17H,2,6,8-9,11H2,1,3-5H3/b14-10-/t12?,13?,16?,17?,18-,19-/m1/s1
InChIKeyATJNKPDKWLKIOW-CWOGBZNTSA-N
MW304.43 g/mol
LogP4.10
Rot. Bonds5

About methyl (2Z)-2-[(3S,6R)-2-ethenyl-3,6,8-triethyl-5-oxatricyclo[4.2.1.03,9]nonan-4-ylidene]acetate

methyl (2Z)-2-[(3S,6R)-2-ethenyl-3,6,8-triethyl-5-oxatricyclo[4.2.1.03,9]nonan-4-ylidene]acetate (PubChem CID 134961745) has the molecular formula C19H28O3 and a molecular weight of 304.43 g/mol. Its IUPAC name is methyl (2Z)-2-[(3S,6R)-2-ethenyl-3,6,8-triethyl-5-oxatricyclo[4.2.1.03,9]nonan-4-ylidene]acetate.

Molecular Properties

Compound Namemethyl (2Z)-2-[(3S,6R)-2-ethenyl-3,6,8-triethyl-5-oxatricyclo[4.2.1.03,9]nonan-4-ylidene]acetate
PubChem CID134961745
Molecular FormulaC19H28O3
Molecular Weight304.43 g/mol
Exact Mass304.20
IUPAC Namemethyl (2Z)-2-[(3S,6R)-2-ethenyl-3,6,8-triethyl-5-oxatricyclo[4.2.1.03,9]nonan-4-ylidene]acetate
SMILESC=CC1C2C(CC)C[C@@]3(CC)O/C(=C\C(=O)OC)[C@]1(CC)C23
InChIInChI=1S/C19H28O3/c1-6-12-11-18(8-3)17-16(12)13(7-2)19(17,9-4)14(22-18)10-15(20)21-5/h7,10,12-13,16-17H,2,6,8-9,11H2,1,3-5H3/b14-10-/t12?,13?,16?,17?,18-,19-/m1/s1
InChIKeyATJNKPDKWLKIOW-CWOGBZNTSA-N
XLogP4.10
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2-[(1R,2R,3S,6R,8R,9R)-2,3,6,8-tetraethyl-5-oxatricyclo[4.2.1.03,9]nonan-4-ylidene]acetate
CID 162954633
methyl (2R,3R,5E)-3-ethyl-2-methoxy-5-(2-methoxy-2-oxoethylidene)-2-methyloxolane-3-carboxylate
CID 11482659
2,3-diethyloxirane;methyl prop-2-enoate
CID 175305773
methyl (2E)-2-(2,4,4-trimethylcyclopentylidene)acetate
CID 178191203
methyl 2-ethyl-1-methyl-6-prop-2-enylcyclohexane-1-carboxylate
CID 139497861
methyl (E)-3-(3-ethenyl-2,2-dimethylcyclopropyl)prop-2-enoate
CID 135074959
bis(methyl prop-2-enoate);propane
CID 160610529
methyl 2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-ethylcyclohexylidene]acetate
CID 71605773
methyl (2E)-2-[5-(iodomethyl)oxolan-2-ylidene]acetate
CID 11161842
ethylcyclooctane;methyl prop-2-enoate
CID 158888004
methyl (2E)-2-(5-ethyl-2-oxomorpholin-3-ylidene)acetate
CID 70452868
methyl (2E)-2-(2-ethyl-1-propan-2-ylpyrrolidin-3-ylidene)acetate
CID 83848865

Frequently Asked Questions

What is the IUPAC name of methyl (2Z)-2-[(3S,6R)-2-ethenyl-3,6,8-triethyl-5-oxatricyclo[4.2.1.03,9]nonan-4-ylidene]acetate?
The IUPAC name of methyl (2Z)-2-[(3S,6R)-2-ethenyl-3,6,8-triethyl-5-oxatricyclo[4.2.1.03,9]nonan-4-ylidene]acetate (CID 134961745) is methyl (2Z)-2-[(3S,6R)-2-ethenyl-3,6,8-triethyl-5-oxatricyclo[4.2.1.03,9]nonan-4-ylidene]acetate.
What is the SMILES notation for methyl (2Z)-2-[(3S,6R)-2-ethenyl-3,6,8-triethyl-5-oxatricyclo[4.2.1.03,9]nonan-4-ylidene]acetate?
The canonical SMILES for methyl (2Z)-2-[(3S,6R)-2-ethenyl-3,6,8-triethyl-5-oxatricyclo[4.2.1.03,9]nonan-4-ylidene]acetate is C=CC1C2C(CC)C[C@@]3(CC)O/C(=C\C(=O)OC)[C@]1(CC)C23.
What is the InChIKey of methyl (2Z)-2-[(3S,6R)-2-ethenyl-3,6,8-triethyl-5-oxatricyclo[4.2.1.03,9]nonan-4-ylidene]acetate?
The InChIKey is ATJNKPDKWLKIOW-CWOGBZNTSA-N. The full InChI is InChI=1S/C19H28O3/c1-6-12-11-18(8-3)17-16(12)13(7-2)19(17,9-4)14(22-18)10-15(20)21-5/h7,10,12-13,16-17H,2,6,8-9,11H2,1,3-5H3/b14-10-/t12?,13?,16?,17?,18-,19-/m1/s1.
What are the key properties of methyl (2Z)-2-[(3S,6R)-2-ethenyl-3,6,8-triethyl-5-oxatricyclo[4.2.1.03,9]nonan-4-ylidene]acetate?
methyl (2Z)-2-[(3S,6R)-2-ethenyl-3,6,8-triethyl-5-oxatricyclo[4.2.1.03,9]nonan-4-ylidene]acetate has a molecular weight of 304.43 g/mol, XLogP of 4.10, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z)-2-[(3S,6R)-2-ethenyl-3,6,8-triethyl-5-oxatricyclo[4.2.1.03,9]nonan-4-ylidene]acetate is sourced from PubChem (CID 134961745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).