4-[(2R)-2-hexoxypropanoyl]oxycyclohexane-1-carboxylic acid

C16H28O5 — CID 22844817

IUPAC4-[(2R)-2-hexoxypropanoyl]oxycyclohexane-1-carboxylic acid
SMILESCCCCCCO[C@H](C)C(=O)OC1CCC(C(=O)O)CC1
InChIInChI=1S/C16H28O5/c1-3-4-5-6-11-20-12(2)16(19)21-14-9-7-13(8-10-14)15(17)18/h12-14H,3-11H2,1-2H3,(H,17,18)/t12-,13?,14?/m1/s1
InChIKeyWYFKIWYINFHADV-IYXRBSQSSA-N
MW300.39 g/mol
LogP3.16
Rot. Bonds9

About 4-[(2R)-2-hexoxypropanoyl]oxycyclohexane-1-carboxylic acid

4-[(2R)-2-hexoxypropanoyl]oxycyclohexane-1-carboxylic acid (PubChem CID 22844817) has the molecular formula C16H28O5 and a molecular weight of 300.39 g/mol. Its IUPAC name is 4-[(2R)-2-hexoxypropanoyl]oxycyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(2R)-2-hexoxypropanoyl]oxycyclohexane-1-carboxylic acid
PubChem CID22844817
Molecular FormulaC16H28O5
Molecular Weight300.39 g/mol
Exact Mass300.19
IUPAC Name4-[(2R)-2-hexoxypropanoyl]oxycyclohexane-1-carboxylic acid
SMILESCCCCCCO[C@H](C)C(=O)OC1CCC(C(=O)O)CC1
InChIInChI=1S/C16H28O5/c1-3-4-5-6-11-20-12(2)16(19)21-14-9-7-13(8-10-14)15(17)18/h12-14H,3-11H2,1-2H3,(H,17,18)/t12-,13?,14?/m1/s1
InChIKeyWYFKIWYINFHADV-IYXRBSQSSA-N
XLogP3.16
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.39
LogP ≤ 53.16
H-Bond Donors ≤ 51
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 4-[(2R)-2-hexoxypropanoyl]oxycyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(2R)-2-hexoxypropanoyl]oxycyclohexane-1-carboxylic acid (CID 22844817) is 4-[(2R)-2-hexoxypropanoyl]oxycyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(2R)-2-hexoxypropanoyl]oxycyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(2R)-2-hexoxypropanoyl]oxycyclohexane-1-carboxylic acid is CCCCCCO[C@H](C)C(=O)OC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[(2R)-2-hexoxypropanoyl]oxycyclohexane-1-carboxylic acid?
The InChIKey is WYFKIWYINFHADV-IYXRBSQSSA-N. The full InChI is InChI=1S/C16H28O5/c1-3-4-5-6-11-20-12(2)16(19)21-14-9-7-13(8-10-14)15(17)18/h12-14H,3-11H2,1-2H3,(H,17,18)/t12-,13?,14?/m1/s1.
What are the key properties of 4-[(2R)-2-hexoxypropanoyl]oxycyclohexane-1-carboxylic acid?
4-[(2R)-2-hexoxypropanoyl]oxycyclohexane-1-carboxylic acid has a molecular weight of 300.39 g/mol, XLogP of 3.16, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-2-hexoxypropanoyl]oxycyclohexane-1-carboxylic acid is sourced from PubChem (CID 22844817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).