tert-butyl 4-(2-bicyclo[2.2.1]hept-5-enyl)-3-hydroxy-3-methylbutanoate

C16H26O3 — CID 21348827

IUPACtert-butyl 4-(2-bicyclo[2.2.1]hept-5-enyl)-3-hydroxy-3-methylbutanoate
SMILESCC(O)(CC(=O)OC(C)(C)C)CC1CC2C=CC1C2
InChIInChI=1S/C16H26O3/c1-15(2,3)19-14(17)10-16(4,18)9-13-8-11-5-6-12(13)7-11/h5-6,11-13,18H,7-10H2,1-4H3
InChIKeyJNBMLMBBCCOWPD-UHFFFAOYSA-N
MW266.38 g/mol
LogP3.07
Rot. Bonds4

About tert-butyl 4-(2-bicyclo[2.2.1]hept-5-enyl)-3-hydroxy-3-methylbutanoate

tert-butyl 4-(2-bicyclo[2.2.1]hept-5-enyl)-3-hydroxy-3-methylbutanoate (PubChem CID 21348827) has the molecular formula C16H26O3 and a molecular weight of 266.38 g/mol. Its IUPAC name is tert-butyl 4-(2-bicyclo[2.2.1]hept-5-enyl)-3-hydroxy-3-methylbutanoate.

Molecular Properties

Compound Nametert-butyl 4-(2-bicyclo[2.2.1]hept-5-enyl)-3-hydroxy-3-methylbutanoate
PubChem CID21348827
Molecular FormulaC16H26O3
Molecular Weight266.38 g/mol
Exact Mass266.19
IUPAC Nametert-butyl 4-(2-bicyclo[2.2.1]hept-5-enyl)-3-hydroxy-3-methylbutanoate
SMILESCC(O)(CC(=O)OC(C)(C)C)CC1CC2C=CC1C2
InChIInChI=1S/C16H26O3/c1-15(2,3)19-14(17)10-16(4,18)9-13-8-11-5-6-12(13)7-11/h5-6,11-13,18H,7-10H2,1-4H3
InChIKeyJNBMLMBBCCOWPD-UHFFFAOYSA-N
XLogP3.07
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Bicyclo[2.2.1]hept-5-ene-2-carboxylic acid, 1,1-dimethylethyl ester
CID 15607334
2-{Bicyclo[2.2.1]hept-5-en-2-yl}acetic acid
CID 21584946
(1S,2S,4S)-Bicyclo[2.2.1]hept-5-en-2-ylacetic acid
CID 28063363
tert-Butyl 5-Norbornene-2-carboxylate
CID 134689799
3-(tert-Butoxycarbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic Acid
CID 15508719
5-Norbornene-2-nonanoic acid
CID 59748100
8-(((1R,4R)-bicyclo[2.2.1]hept-5-en-2-yl)methoxy)-8-oxooctanoic acid
CID 171393617
Bicyclo[2.2.1]hept-5-ene-2-carboxylic acid 8,8,8-trifluoro-7-hydroxy-7-trifluoromethyl-octyl ester
CID 57734482
[5,5,5-Trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-(2-bicyclo[2.2.1]hept-5-enyl)acetate
CID 57944200
Tert-butyl 3-(2-bicyclo[2.2.1]hept-5-enyl)-3-(2,2,2-trifluoroacetyl)oxypropanoate
CID 89653789
(1,1,1-Trifluoro-2,6-dimethyloct-7-en-2-yl) 3-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 122594326
3-(Bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)-4,4,4-trifluoro-3-(trifluoromethyl)butanoic acid
CID 132067940

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-bicyclo[2.2.1]hept-5-enyl)-3-hydroxy-3-methylbutanoate?
The IUPAC name of tert-butyl 4-(2-bicyclo[2.2.1]hept-5-enyl)-3-hydroxy-3-methylbutanoate (CID 21348827) is tert-butyl 4-(2-bicyclo[2.2.1]hept-5-enyl)-3-hydroxy-3-methylbutanoate.
What is the SMILES notation for tert-butyl 4-(2-bicyclo[2.2.1]hept-5-enyl)-3-hydroxy-3-methylbutanoate?
The canonical SMILES for tert-butyl 4-(2-bicyclo[2.2.1]hept-5-enyl)-3-hydroxy-3-methylbutanoate is CC(O)(CC(=O)OC(C)(C)C)CC1CC2C=CC1C2.
What is the InChIKey of tert-butyl 4-(2-bicyclo[2.2.1]hept-5-enyl)-3-hydroxy-3-methylbutanoate?
The InChIKey is JNBMLMBBCCOWPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O3/c1-15(2,3)19-14(17)10-16(4,18)9-13-8-11-5-6-12(13)7-11/h5-6,11-13,18H,7-10H2,1-4H3.
What are the key properties of tert-butyl 4-(2-bicyclo[2.2.1]hept-5-enyl)-3-hydroxy-3-methylbutanoate?
tert-butyl 4-(2-bicyclo[2.2.1]hept-5-enyl)-3-hydroxy-3-methylbutanoate has a molecular weight of 266.38 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2-bicyclo[2.2.1]hept-5-enyl)-3-hydroxy-3-methylbutanoate is sourced from PubChem (CID 21348827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).