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

C20H30O2 — CID 129283510

IUPACtert-butyl 2-[(1R,5S)-3-(cyclohexylmethyl)-6-bicyclo[3.2.0]hept-3-enylidene]acetate
SMILESCC(C)(C)OC(=O)C=C1C[C@H]2CC(CC3CCCCC3)=C[C@@H]12
InChIInChI=1S/C20H30O2/c1-20(2,3)22-19(21)13-17-12-16-10-15(11-18(16)17)9-14-7-5-4-6-8-14/h11,13-14,16,18H,4-10,12H2,1-3H3/t16-,18-/m1/s1
InChIKeyVVPBBKRMAYDSBW-SJLPKXTDSA-N
MW302.46 g/mol
LogP5.19
Rot. Bonds3

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

tert-butyl 2-[(1R,5S)-3-(cyclohexylmethyl)-6-bicyclo[3.2.0]hept-3-enylidene]acetate (PubChem CID 129283510) has the molecular formula C20H30O2 and a molecular weight of 302.46 g/mol. Its IUPAC name is tert-butyl 2-[(1R,5S)-3-(cyclohexylmethyl)-6-bicyclo[3.2.0]hept-3-enylidene]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(1R,5S)-3-(cyclohexylmethyl)-6-bicyclo[3.2.0]hept-3-enylidene]acetate
PubChem CID129283510
Molecular FormulaC20H30O2
Molecular Weight302.46 g/mol
Exact Mass302.22
IUPAC Nametert-butyl 2-[(1R,5S)-3-(cyclohexylmethyl)-6-bicyclo[3.2.0]hept-3-enylidene]acetate
SMILESCC(C)(C)OC(=O)C=C1C[C@H]2CC(CC3CCCCC3)=C[C@@H]12
InChIInChI=1S/C20H30O2/c1-20(2,3)22-19(21)13-17-12-16-10-15(11-18(16)17)9-14-7-5-4-6-8-14/h11,13-14,16,18H,4-10,12H2,1-3H3/t16-,18-/m1/s1
InChIKeyVVPBBKRMAYDSBW-SJLPKXTDSA-N
XLogP5.19
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.46
LogP ≤ 55.19
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-[(1R,5S)-3-(cyclohexylmethyl)-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-[(1S,5R)-3-butan-2-yl-6-bicyclo[3.2.0]hept-3-enylidene]acetate
CID 131728904
(1R,5S)-3-(cyclohexylmethyl)bicyclo[3.2.0]hept-3-en-6-one
CID 129283527
tert-butyl 3-(cyclopentylmethyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171973508
tert-butyl 2-[(1S,5R,6R)-6-(aminomethyl)-3-(cyclobutylmethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetate
CID 156705533
tert-butyl (E)-4-cyclohexyl-2-methylbut-2-enoate
CID 11053722
acetic acid;[3-(cyclohexylmethyl)-6-bicyclo[3.2.0]hept-3-enyl]methanamine
CID 145337587
tert-butyl (2Z)-2-(2-bicyclo[2.2.1]heptanylidene)acetate
CID 164648779
tert-butyl 7-(cyclopentylmethyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171973410
tert-butyl 6-cyclohexylhexa-2,3-dienoate
CID 102497420
tert-butyl 2-(cyclohexylmethyl)pyrrole-1-carboxylate
CID 131744647
tert-butyl (2Z)-2-[(1R,3R,5R)-3-ethenyl-6-bicyclo[3.2.0]heptanylidene]acetate
CID 129283593

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(1R,5S)-3-(cyclohexylmethyl)-6-bicyclo[3.2.0]hept-3-enylidene]acetate?
The IUPAC name of tert-butyl 2-[(1R,5S)-3-(cyclohexylmethyl)-6-bicyclo[3.2.0]hept-3-enylidene]acetate (CID 129283510) is tert-butyl 2-[(1R,5S)-3-(cyclohexylmethyl)-6-bicyclo[3.2.0]hept-3-enylidene]acetate.
What is the SMILES notation for tert-butyl 2-[(1R,5S)-3-(cyclohexylmethyl)-6-bicyclo[3.2.0]hept-3-enylidene]acetate?
The canonical SMILES for tert-butyl 2-[(1R,5S)-3-(cyclohexylmethyl)-6-bicyclo[3.2.0]hept-3-enylidene]acetate is CC(C)(C)OC(=O)C=C1C[C@H]2CC(CC3CCCCC3)=C[C@@H]12.
What is the InChIKey of tert-butyl 2-[(1R,5S)-3-(cyclohexylmethyl)-6-bicyclo[3.2.0]hept-3-enylidene]acetate?
The InChIKey is VVPBBKRMAYDSBW-SJLPKXTDSA-N. The full InChI is InChI=1S/C20H30O2/c1-20(2,3)22-19(21)13-17-12-16-10-15(11-18(16)17)9-14-7-5-4-6-8-14/h11,13-14,16,18H,4-10,12H2,1-3H3/t16-,18-/m1/s1.
What are the key properties of tert-butyl 2-[(1R,5S)-3-(cyclohexylmethyl)-6-bicyclo[3.2.0]hept-3-enylidene]acetate?
tert-butyl 2-[(1R,5S)-3-(cyclohexylmethyl)-6-bicyclo[3.2.0]hept-3-enylidene]acetate has a molecular weight of 302.46 g/mol, XLogP of 5.19, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(1R,5S)-3-(cyclohexylmethyl)-6-bicyclo[3.2.0]hept-3-enylidene]acetate is sourced from PubChem (CID 129283510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).