tert-butyl 2-(3-methyl-7-methylideneoxocan-5-yl)propanoate

C16H28O3 — CID 123300512

IUPACtert-butyl 2-(3-methyl-7-methylideneoxocan-5-yl)propanoate
SMILESC=C1COCC(C)CC(C(C)C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H28O3/c1-11-7-14(8-12(2)10-18-9-11)13(3)15(17)19-16(4,5)6/h12-14H,1,7-10H2,2-6H3
InChIKeyXGMUPQUCEMHDGK-UHFFFAOYSA-N
MW268.40 g/mol
LogP3.58
Rot. Bonds2

About tert-butyl 2-(3-methyl-7-methylideneoxocan-5-yl)propanoate

tert-butyl 2-(3-methyl-7-methylideneoxocan-5-yl)propanoate (PubChem CID 123300512) has the molecular formula C16H28O3 and a molecular weight of 268.40 g/mol. Its IUPAC name is tert-butyl 2-(3-methyl-7-methylideneoxocan-5-yl)propanoate.

Molecular Properties

Compound Nametert-butyl 2-(3-methyl-7-methylideneoxocan-5-yl)propanoate
PubChem CID123300512
Molecular FormulaC16H28O3
Molecular Weight268.40 g/mol
Exact Mass268.20
IUPAC Nametert-butyl 2-(3-methyl-7-methylideneoxocan-5-yl)propanoate
SMILESC=C1COCC(C)CC(C(C)C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H28O3/c1-11-7-14(8-12(2)10-18-9-11)13(3)15(17)19-16(4,5)6/h12-14H,1,7-10H2,2-6H3
InChIKeyXGMUPQUCEMHDGK-UHFFFAOYSA-N
XLogP3.58
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S)-2-(3-methylidenecyclobutyl)propanoate
CID 89035550
tert-butyl 2-(oxiran-2-yl)propanoate
CID 138606951
tert-butyl 2-cyclopentylpropanoate
CID 142496420
tert-butyl 2-(3-aminocyclohexyl)propanoate
CID 163419841
tert-butyl (2R)-2-[(1R)-3-oxocyclohexyl]propanoate
CID 11218403
tert-butyl (2R)-2-hydroxy-2-[(3R)-5-oxooxolan-3-yl]acetate
CID 146163945
tert-butyl (3R)-4-oxooxolane-3-carboxylate
CID 86334856
tert-butyl (3S)-3-butan-2-yl-5-oxomorpholine-4-carboxylate
CID 15235156
tert-butyl (2R)-2-[(3-methylcyclopentyl)amino]propanoate
CID 103903777
tert-butyl 3-amino-2-hydroxy-3-(2-methylcyclopropyl)propanoate
CID 21017376
tert-butyl 2-(3-fluoro-3-methylcycloheptyl)propanoate
CID 174318634
tert-butyl 6-methylidene-1,4-oxazepane-4-carboxylate
CID 21064050

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(3-methyl-7-methylideneoxocan-5-yl)propanoate?
The IUPAC name of tert-butyl 2-(3-methyl-7-methylideneoxocan-5-yl)propanoate (CID 123300512) is tert-butyl 2-(3-methyl-7-methylideneoxocan-5-yl)propanoate.
What is the SMILES notation for tert-butyl 2-(3-methyl-7-methylideneoxocan-5-yl)propanoate?
The canonical SMILES for tert-butyl 2-(3-methyl-7-methylideneoxocan-5-yl)propanoate is C=C1COCC(C)CC(C(C)C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 2-(3-methyl-7-methylideneoxocan-5-yl)propanoate?
The InChIKey is XGMUPQUCEMHDGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O3/c1-11-7-14(8-12(2)10-18-9-11)13(3)15(17)19-16(4,5)6/h12-14H,1,7-10H2,2-6H3.
What are the key properties of tert-butyl 2-(3-methyl-7-methylideneoxocan-5-yl)propanoate?
tert-butyl 2-(3-methyl-7-methylideneoxocan-5-yl)propanoate has a molecular weight of 268.40 g/mol, XLogP of 3.58, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(3-methyl-7-methylideneoxocan-5-yl)propanoate is sourced from PubChem (CID 123300512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).