tert-butyl 2-[(1S,5R)-3-butan-2-yl-6-bicyclo[3.2.0]hept-3-enylidene]acetate

C17H26O2 — CID 131728904

IUPACtert-butyl 2-[(1S,5R)-3-butan-2-yl-6-bicyclo[3.2.0]hept-3-enylidene]acetate
SMILESCCC(C)C1=C[C@@H]2C(=CC(=O)OC(C)(C)C)C[C@@H]2C1
InChIInChI=1S/C17H26O2/c1-6-11(2)12-7-13-8-14(15(13)9-12)10-16(18)19-17(3,4)5/h9-11,13,15H,6-8H2,1-5H3/t11?,13-,15-/m0/s1
InChIKeyODFLKWRMKAWKLB-MONRWBKMSA-N
MW262.39 g/mol
LogP4.27
Rot. Bonds3

About tert-butyl 2-[(1S,5R)-3-butan-2-yl-6-bicyclo[3.2.0]hept-3-enylidene]acetate

tert-butyl 2-[(1S,5R)-3-butan-2-yl-6-bicyclo[3.2.0]hept-3-enylidene]acetate (PubChem CID 131728904) has the molecular formula C17H26O2 and a molecular weight of 262.39 g/mol. Its IUPAC name is tert-butyl 2-[(1S,5R)-3-butan-2-yl-6-bicyclo[3.2.0]hept-3-enylidene]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(1S,5R)-3-butan-2-yl-6-bicyclo[3.2.0]hept-3-enylidene]acetate
PubChem CID131728904
Molecular FormulaC17H26O2
Molecular Weight262.39 g/mol
Exact Mass262.19
IUPAC Nametert-butyl 2-[(1S,5R)-3-butan-2-yl-6-bicyclo[3.2.0]hept-3-enylidene]acetate
SMILESCCC(C)C1=C[C@@H]2C(=CC(=O)OC(C)(C)C)C[C@@H]2C1
InChIInChI=1S/C17H26O2/c1-6-11(2)12-7-13-8-14(15(13)9-12)10-16(18)19-17(3,4)5/h9-11,13,15H,6-8H2,1-5H3/t11?,13-,15-/m0/s1
InChIKeyODFLKWRMKAWKLB-MONRWBKMSA-N
XLogP4.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.39
LogP ≤ 54.27
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'}

Analyze tert-butyl 2-[(1S,5R)-3-butan-2-yl-6-bicyclo[3.2.0]hept-3-enylidene]acetate with MolForge

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Related Compounds

tert-butyl 2-[(1S,5R)-3-propyl-6-bicyclo[3.2.0]hept-3-enylidene]acetate
CID 86646125
tert-butyl 2-[(1R,5S)-3-(cyclohexylmethyl)-6-bicyclo[3.2.0]hept-3-enylidene]acetate
CID 129283510
tert-butyl (2Z)-2-[(1R,3R,5R)-3-ethenyl-6-bicyclo[3.2.0]heptanylidene]acetate
CID 129283593
tert-butyl (2Z)-2-(2-bicyclo[2.2.1]heptanylidene)acetate
CID 164648779
tert-butyl 2-[3-(3-methylbutyl)oxolan-2-ylidene]acetate
CID 72796467
tert-butyl (E)-3-(2-butan-2-yl-6-methoxyphenyl)prop-2-enoate
CID 132937378
(5-butan-2-ylnaphthalen-1-yl) tert-butyl carbonate
CID 58078988
tert-butyl 3-(2-butan-2-yloxyphenyl)prop-2-enoate
CID 140807767
tert-butyl prop-2-enoate;propane-1,2-diol
CID 158874239
tert-butyl 6-[(3R,5S)-3,5-dihydroxycyclopenten-1-yl]hexanoate
CID 134905717
tert-butyl prop-2-enoate
CID 158231977
tert-butyl (3E)-3-(2-ethoxy-2-oxoethylidene)-4-hydroxypiperidine-1-carboxylate
CID 169440077

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(1S,5R)-3-butan-2-yl-6-bicyclo[3.2.0]hept-3-enylidene]acetate?
The IUPAC name of tert-butyl 2-[(1S,5R)-3-butan-2-yl-6-bicyclo[3.2.0]hept-3-enylidene]acetate (CID 131728904) is tert-butyl 2-[(1S,5R)-3-butan-2-yl-6-bicyclo[3.2.0]hept-3-enylidene]acetate.
What is the SMILES notation for tert-butyl 2-[(1S,5R)-3-butan-2-yl-6-bicyclo[3.2.0]hept-3-enylidene]acetate?
The canonical SMILES for tert-butyl 2-[(1S,5R)-3-butan-2-yl-6-bicyclo[3.2.0]hept-3-enylidene]acetate is CCC(C)C1=C[C@@H]2C(=CC(=O)OC(C)(C)C)C[C@@H]2C1.
What is the InChIKey of tert-butyl 2-[(1S,5R)-3-butan-2-yl-6-bicyclo[3.2.0]hept-3-enylidene]acetate?
The InChIKey is ODFLKWRMKAWKLB-MONRWBKMSA-N. The full InChI is InChI=1S/C17H26O2/c1-6-11(2)12-7-13-8-14(15(13)9-12)10-16(18)19-17(3,4)5/h9-11,13,15H,6-8H2,1-5H3/t11?,13-,15-/m0/s1.
What are the key properties of tert-butyl 2-[(1S,5R)-3-butan-2-yl-6-bicyclo[3.2.0]hept-3-enylidene]acetate?
tert-butyl 2-[(1S,5R)-3-butan-2-yl-6-bicyclo[3.2.0]hept-3-enylidene]acetate has a molecular weight of 262.39 g/mol, XLogP of 4.27, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(1S,5R)-3-butan-2-yl-6-bicyclo[3.2.0]hept-3-enylidene]acetate is sourced from PubChem (CID 131728904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).