3-ethylpentan-3-yl 4,4-dimethyl-2-methylidenepentanoate

C15H28O2 — CID 130227839

IUPAC3-ethylpentan-3-yl 4,4-dimethyl-2-methylidenepentanoate
SMILESC=C(CC(C)(C)C)C(=O)OC(CC)(CC)CC
InChIInChI=1S/C15H28O2/c1-8-15(9-2,10-3)17-13(16)12(4)11-14(5,6)7/h4,8-11H2,1-3,5-7H3
InChIKeyIJCWGUJRNYTHRJ-UHFFFAOYSA-N
MW240.39 g/mol
LogP4.49
Rot. Bonds6

About 3-ethylpentan-3-yl 4,4-dimethyl-2-methylidenepentanoate

3-ethylpentan-3-yl 4,4-dimethyl-2-methylidenepentanoate (PubChem CID 130227839) has the molecular formula C15H28O2 and a molecular weight of 240.39 g/mol. Its IUPAC name is 3-ethylpentan-3-yl 4,4-dimethyl-2-methylidenepentanoate.

Molecular Properties

Compound Name3-ethylpentan-3-yl 4,4-dimethyl-2-methylidenepentanoate
PubChem CID130227839
Molecular FormulaC15H28O2
Molecular Weight240.39 g/mol
Exact Mass240.21
IUPAC Name3-ethylpentan-3-yl 4,4-dimethyl-2-methylidenepentanoate
SMILESC=C(CC(C)(C)C)C(=O)OC(CC)(CC)CC
InChIInChI=1S/C15H28O2/c1-8-15(9-2,10-3)17-13(16)12(4)11-14(5,6)7/h4,8-11H2,1-3,5-7H3
InChIKeyIJCWGUJRNYTHRJ-UHFFFAOYSA-N
XLogP4.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.39
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-ethylpentan-3-yl 2-fluoroprop-2-enoate
CID 122693494
3-methylpentan-3-yl 2-methylidenebutanoate
CID 156770759
3-ethylpentan-3-yl 2-chloro-2-oxoacetate
CID 129294112
3-methylpentan-3-yl 2-(hydroxymethyl)prop-2-enoate
CID 102381313
[4,4,4-trifluoro-2,3-dimethyl-3-(trifluoromethyl)butan-2-yl] 2-methylidenebutanoate
CID 59217566
2,3,4-trimethylpentan-3-yl 2-methylidenebutanoate
CID 156770773
4,4-dimethyl-2-methylidenepentanoic acid;2-methylideneheptanoic acid
CID 87445521
4,4-dimethyl-2-methylidenepentanoic acid;2-methylideneoctanoic acid
CID 118453604
2-ethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenylpent-4-enoic acid
CID 70257743
tert-butyl 2-(bromomethyl)prop-2-enoate
CID 10955115
3-ethylpentan-3-yl propan-2-yl carbonate
CID 173147258
3-ethylpentan-3-yl (NE)-N-(3-ethylpentan-3-yloxycarbonylimino)carbamate
CID 53343094

Frequently Asked Questions

What is the IUPAC name of 3-ethylpentan-3-yl 4,4-dimethyl-2-methylidenepentanoate?
The IUPAC name of 3-ethylpentan-3-yl 4,4-dimethyl-2-methylidenepentanoate (CID 130227839) is 3-ethylpentan-3-yl 4,4-dimethyl-2-methylidenepentanoate.
What is the SMILES notation for 3-ethylpentan-3-yl 4,4-dimethyl-2-methylidenepentanoate?
The canonical SMILES for 3-ethylpentan-3-yl 4,4-dimethyl-2-methylidenepentanoate is C=C(CC(C)(C)C)C(=O)OC(CC)(CC)CC.
What is the InChIKey of 3-ethylpentan-3-yl 4,4-dimethyl-2-methylidenepentanoate?
The InChIKey is IJCWGUJRNYTHRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O2/c1-8-15(9-2,10-3)17-13(16)12(4)11-14(5,6)7/h4,8-11H2,1-3,5-7H3.
What are the key properties of 3-ethylpentan-3-yl 4,4-dimethyl-2-methylidenepentanoate?
3-ethylpentan-3-yl 4,4-dimethyl-2-methylidenepentanoate has a molecular weight of 240.39 g/mol, XLogP of 4.49, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylpentan-3-yl 4,4-dimethyl-2-methylidenepentanoate is sourced from PubChem (CID 130227839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).