(3,3-dimethylcyclohexyl) 2-(3-ethyloxiran-2-yl)butanoate

C16H28O3 — CID 174187462

IUPAC(3,3-dimethylcyclohexyl) 2-(3-ethyloxiran-2-yl)butanoate
SMILESCCC1OC1C(CC)C(=O)OC1CCCC(C)(C)C1
InChIInChI=1S/C16H28O3/c1-5-12(14-13(6-2)19-14)15(17)18-11-8-7-9-16(3,4)10-11/h11-14H,5-10H2,1-4H3
InChIKeyDATUXHIFJMRPOV-UHFFFAOYSA-N
MW268.40 g/mol
LogP3.70
Rot. Bonds5

About (3,3-dimethylcyclohexyl) 2-(3-ethyloxiran-2-yl)butanoate

(3,3-dimethylcyclohexyl) 2-(3-ethyloxiran-2-yl)butanoate (PubChem CID 174187462) has the molecular formula C16H28O3 and a molecular weight of 268.40 g/mol. Its IUPAC name is (3,3-dimethylcyclohexyl) 2-(3-ethyloxiran-2-yl)butanoate.

Molecular Properties

Compound Name(3,3-dimethylcyclohexyl) 2-(3-ethyloxiran-2-yl)butanoate
PubChem CID174187462
Molecular FormulaC16H28O3
Molecular Weight268.40 g/mol
Exact Mass268.20
IUPAC Name(3,3-dimethylcyclohexyl) 2-(3-ethyloxiran-2-yl)butanoate
SMILESCCC1OC1C(CC)C(=O)OC1CCCC(C)(C)C1
InChIInChI=1S/C16H28O3/c1-5-12(14-13(6-2)19-14)15(17)18-11-8-7-9-16(3,4)10-11/h11-14H,5-10H2,1-4H3
InChIKeyDATUXHIFJMRPOV-UHFFFAOYSA-N
XLogP3.70
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(3,3-dimethylcyclohexyl) propanoate
CID 12653241
(3,3-dimethylcyclohexyl) 2-methylidenebutanoate
CID 156770846
ethyl 2-amino-2-(3,3-dimethylcyclohexyl)acetate
CID 142620521
2-(3,3-dimethylcyclohexyl)oxycarbonyl-2-methylbutanoic acid
CID 172793348
cyclohexyl 3-(3-ethyloxiran-2-yl)-2-methylpropanoate
CID 141216694
(3,3-dimethylcyclohexyl) 3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoate
CID 154841642
ethyl 2-[(4,4-dimethylcycloheptyl)amino]acetate
CID 65083489
(4,4-dimethylcyclohexyl) 2-amino-3-methylpentanoate
CID 114341590
2-propanoyloxyethyl 2-(3,3-dimethylcyclohexyl)propanoate
CID 142609752
3-(1-chloropropyl)-1,1-dimethylcyclohexane
CID 79307494
cyclohexyl 2-(aminomethyl)butanoate
CID 65220233
1-(3,3-dimethylcyclohexyl)butan-1-one
CID 21325814

Frequently Asked Questions

What is the IUPAC name of (3,3-dimethylcyclohexyl) 2-(3-ethyloxiran-2-yl)butanoate?
The IUPAC name of (3,3-dimethylcyclohexyl) 2-(3-ethyloxiran-2-yl)butanoate (CID 174187462) is (3,3-dimethylcyclohexyl) 2-(3-ethyloxiran-2-yl)butanoate.
What is the SMILES notation for (3,3-dimethylcyclohexyl) 2-(3-ethyloxiran-2-yl)butanoate?
The canonical SMILES for (3,3-dimethylcyclohexyl) 2-(3-ethyloxiran-2-yl)butanoate is CCC1OC1C(CC)C(=O)OC1CCCC(C)(C)C1.
What is the InChIKey of (3,3-dimethylcyclohexyl) 2-(3-ethyloxiran-2-yl)butanoate?
The InChIKey is DATUXHIFJMRPOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O3/c1-5-12(14-13(6-2)19-14)15(17)18-11-8-7-9-16(3,4)10-11/h11-14H,5-10H2,1-4H3.
What are the key properties of (3,3-dimethylcyclohexyl) 2-(3-ethyloxiran-2-yl)butanoate?
(3,3-dimethylcyclohexyl) 2-(3-ethyloxiran-2-yl)butanoate has a molecular weight of 268.40 g/mol, XLogP of 3.70, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-dimethylcyclohexyl) 2-(3-ethyloxiran-2-yl)butanoate is sourced from PubChem (CID 174187462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).