5-[(1S,2R,3R,4R)-1,4-dimethyl-3-prop-2-enoyl-2-bicyclo[2.2.2]oct-5-enyl]pent-1-en-3-one

C18H24O2 — CID 11471275

IUPAC5-[(1S,2R,3R,4R)-1,4-dimethyl-3-prop-2-enoyl-2-bicyclo[2.2.2]oct-5-enyl]pent-1-en-3-one
SMILESC=CC(=O)CC[C@@H]1[C@@H](C(=O)C=C)[C@@]2(C)C=C[C@]1(C)CC2
InChIInChI=1S/C18H24O2/c1-5-13(19)7-8-14-16(15(20)6-2)18(4)11-9-17(14,3)10-12-18/h5-6,9,11,14,16H,1-2,7-8,10,12H2,3-4H3/t14-,16+,17-,18+/m1/s1
InChIKeyNPWGVUHZSGVLHI-SPUZQDLCSA-N
MW272.39 g/mol
LogP3.89
Rot. Bonds6

About 5-[(1S,2R,3R,4R)-1,4-dimethyl-3-prop-2-enoyl-2-bicyclo[2.2.2]oct-5-enyl]pent-1-en-3-one

5-[(1S,2R,3R,4R)-1,4-dimethyl-3-prop-2-enoyl-2-bicyclo[2.2.2]oct-5-enyl]pent-1-en-3-one (PubChem CID 11471275) has the molecular formula C18H24O2 and a molecular weight of 272.39 g/mol. Its IUPAC name is 5-[(1S,2R,3R,4R)-1,4-dimethyl-3-prop-2-enoyl-2-bicyclo[2.2.2]oct-5-enyl]pent-1-en-3-one.

Molecular Properties

Compound Name5-[(1S,2R,3R,4R)-1,4-dimethyl-3-prop-2-enoyl-2-bicyclo[2.2.2]oct-5-enyl]pent-1-en-3-one
PubChem CID11471275
Molecular FormulaC18H24O2
Molecular Weight272.39 g/mol
Exact Mass272.18
IUPAC Name5-[(1S,2R,3R,4R)-1,4-dimethyl-3-prop-2-enoyl-2-bicyclo[2.2.2]oct-5-enyl]pent-1-en-3-one
SMILESC=CC(=O)CC[C@@H]1[C@@H](C(=O)C=C)[C@@]2(C)C=C[C@]1(C)CC2
InChIInChI=1S/C18H24O2/c1-5-13(19)7-8-14-16(15(20)6-2)18(4)11-9-17(14,3)10-12-18/h5-6,9,11,14,16H,1-2,7-8,10,12H2,3-4H3/t14-,16+,17-,18+/m1/s1
InChIKeyNPWGVUHZSGVLHI-SPUZQDLCSA-N
XLogP3.89
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 53.89
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

(1R,2R,3R,4S)-3-[3-(2,2-dimethylpropanoyloxy)propyl]-1,4-dimethylbicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 102398053
5-(1-iodopiperidin-4-yl)pent-1-en-3-one
CID 155188963
5-(oxolan-3-yl)pent-1-en-3-one
CID 131226975
1-[(1S,3R)-3-(aminomethyl)-2,2-difluorocyclopropyl]prop-2-en-1-one
CID 178198015
1-(1,5,5-trimethylcyclohex-2-en-1-yl)but-3-en-2-one
CID 11171530
27-(dimethylamino)heptacos-1-en-3-one
CID 139647791
4-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]butyl prop-2-enoate
CID 175415960
1,4,7-trimethylbicyclo[2.2.1]hept-2-ene
CID 123899625
3-oxopent-4-enyl formate
CID 21299965
nonadec-1-en-3-one
CID 3326465
tritriacont-1-en-3-one
CID 153436316
5-[3-(methylamino)propoxy]pent-1-en-3-one
CID 90191317

Frequently Asked Questions

What is the IUPAC name of 5-[(1S,2R,3R,4R)-1,4-dimethyl-3-prop-2-enoyl-2-bicyclo[2.2.2]oct-5-enyl]pent-1-en-3-one?
The IUPAC name of 5-[(1S,2R,3R,4R)-1,4-dimethyl-3-prop-2-enoyl-2-bicyclo[2.2.2]oct-5-enyl]pent-1-en-3-one (CID 11471275) is 5-[(1S,2R,3R,4R)-1,4-dimethyl-3-prop-2-enoyl-2-bicyclo[2.2.2]oct-5-enyl]pent-1-en-3-one.
What is the SMILES notation for 5-[(1S,2R,3R,4R)-1,4-dimethyl-3-prop-2-enoyl-2-bicyclo[2.2.2]oct-5-enyl]pent-1-en-3-one?
The canonical SMILES for 5-[(1S,2R,3R,4R)-1,4-dimethyl-3-prop-2-enoyl-2-bicyclo[2.2.2]oct-5-enyl]pent-1-en-3-one is C=CC(=O)CC[C@@H]1[C@@H](C(=O)C=C)[C@@]2(C)C=C[C@]1(C)CC2.
What is the InChIKey of 5-[(1S,2R,3R,4R)-1,4-dimethyl-3-prop-2-enoyl-2-bicyclo[2.2.2]oct-5-enyl]pent-1-en-3-one?
The InChIKey is NPWGVUHZSGVLHI-SPUZQDLCSA-N. The full InChI is InChI=1S/C18H24O2/c1-5-13(19)7-8-14-16(15(20)6-2)18(4)11-9-17(14,3)10-12-18/h5-6,9,11,14,16H,1-2,7-8,10,12H2,3-4H3/t14-,16+,17-,18+/m1/s1.
What are the key properties of 5-[(1S,2R,3R,4R)-1,4-dimethyl-3-prop-2-enoyl-2-bicyclo[2.2.2]oct-5-enyl]pent-1-en-3-one?
5-[(1S,2R,3R,4R)-1,4-dimethyl-3-prop-2-enoyl-2-bicyclo[2.2.2]oct-5-enyl]pent-1-en-3-one has a molecular weight of 272.39 g/mol, XLogP of 3.89, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S,2R,3R,4R)-1,4-dimethyl-3-prop-2-enoyl-2-bicyclo[2.2.2]oct-5-enyl]pent-1-en-3-one is sourced from PubChem (CID 11471275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).