2-propanoyloxyethyl (2S)-2-[(1R)-3,3-dimethylcyclohexyl]propanoate

C16H28O4 — CID 155238022

IUPAC2-propanoyloxyethyl (2S)-2-[(1R)-3,3-dimethylcyclohexyl]propanoate
SMILESCCC(=O)OCCOC(=O)[C@@H](C)[C@@H]1CCCC(C)(C)C1
InChIInChI=1S/C16H28O4/c1-5-14(17)19-9-10-20-15(18)12(2)13-7-6-8-16(3,4)11-13/h12-13H,5-11H2,1-4H3/t12-,13+/m0/s1
InChIKeyNXXLZUSSCXHTOE-QWHCGFSZSA-N
MW284.40 g/mol
LogP3.34
Rot. Bonds6

About 2-propanoyloxyethyl (2S)-2-[(1R)-3,3-dimethylcyclohexyl]propanoate

2-propanoyloxyethyl (2S)-2-[(1R)-3,3-dimethylcyclohexyl]propanoate (PubChem CID 155238022) has the molecular formula C16H28O4 and a molecular weight of 284.40 g/mol. Its IUPAC name is 2-propanoyloxyethyl (2S)-2-[(1R)-3,3-dimethylcyclohexyl]propanoate.

Molecular Properties

Compound Name2-propanoyloxyethyl (2S)-2-[(1R)-3,3-dimethylcyclohexyl]propanoate
PubChem CID155238022
Molecular FormulaC16H28O4
Molecular Weight284.40 g/mol
Exact Mass284.20
IUPAC Name2-propanoyloxyethyl (2S)-2-[(1R)-3,3-dimethylcyclohexyl]propanoate
SMILESCCC(=O)OCCOC(=O)[C@@H](C)[C@@H]1CCCC(C)(C)C1
InChIInChI=1S/C16H28O4/c1-5-14(17)19-9-10-20-15(18)12(2)13-7-6-8-16(3,4)11-13/h12-13H,5-11H2,1-4H3/t12-,13+/m0/s1
InChIKeyNXXLZUSSCXHTOE-QWHCGFSZSA-N
XLogP3.34
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-propanoyloxyethyl (2S)-2-[(1R)-3,3-dimethylcyclohexyl]propanoate?
The IUPAC name of 2-propanoyloxyethyl (2S)-2-[(1R)-3,3-dimethylcyclohexyl]propanoate (CID 155238022) is 2-propanoyloxyethyl (2S)-2-[(1R)-3,3-dimethylcyclohexyl]propanoate.
What is the SMILES notation for 2-propanoyloxyethyl (2S)-2-[(1R)-3,3-dimethylcyclohexyl]propanoate?
The canonical SMILES for 2-propanoyloxyethyl (2S)-2-[(1R)-3,3-dimethylcyclohexyl]propanoate is CCC(=O)OCCOC(=O)[C@@H](C)[C@@H]1CCCC(C)(C)C1.
What is the InChIKey of 2-propanoyloxyethyl (2S)-2-[(1R)-3,3-dimethylcyclohexyl]propanoate?
The InChIKey is NXXLZUSSCXHTOE-QWHCGFSZSA-N. The full InChI is InChI=1S/C16H28O4/c1-5-14(17)19-9-10-20-15(18)12(2)13-7-6-8-16(3,4)11-13/h12-13H,5-11H2,1-4H3/t12-,13+/m0/s1.
What are the key properties of 2-propanoyloxyethyl (2S)-2-[(1R)-3,3-dimethylcyclohexyl]propanoate?
2-propanoyloxyethyl (2S)-2-[(1R)-3,3-dimethylcyclohexyl]propanoate has a molecular weight of 284.40 g/mol, XLogP of 3.34, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propanoyloxyethyl (2S)-2-[(1R)-3,3-dimethylcyclohexyl]propanoate is sourced from PubChem (CID 155238022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).