2-hydroxypropanoyl 2-hydroxy-2-(3-methyl-3-propan-2-ylcyclohexyl)propanoate

C16H28O5 — CID 91142808

IUPAC2-hydroxypropanoyl 2-hydroxy-2-(3-methyl-3-propan-2-ylcyclohexyl)propanoate
SMILESCC(O)C(=O)OC(=O)C(C)(O)C1CCCC(C)(C(C)C)C1
InChIInChI=1S/C16H28O5/c1-10(2)15(4)8-6-7-12(9-15)16(5,20)14(19)21-13(18)11(3)17/h10-12,17,20H,6-9H2,1-5H3
InChIKeyPLEMEQHOURNTTC-UHFFFAOYSA-N
MW300.39 g/mol
LogP2.04
Rot. Bonds4

About 2-hydroxypropanoyl 2-hydroxy-2-(3-methyl-3-propan-2-ylcyclohexyl)propanoate

2-hydroxypropanoyl 2-hydroxy-2-(3-methyl-3-propan-2-ylcyclohexyl)propanoate (PubChem CID 91142808) has the molecular formula C16H28O5 and a molecular weight of 300.39 g/mol. Its IUPAC name is 2-hydroxypropanoyl 2-hydroxy-2-(3-methyl-3-propan-2-ylcyclohexyl)propanoate.

Molecular Properties

Compound Name2-hydroxypropanoyl 2-hydroxy-2-(3-methyl-3-propan-2-ylcyclohexyl)propanoate
PubChem CID91142808
Molecular FormulaC16H28O5
Molecular Weight300.39 g/mol
Exact Mass300.19
IUPAC Name2-hydroxypropanoyl 2-hydroxy-2-(3-methyl-3-propan-2-ylcyclohexyl)propanoate
SMILESCC(O)C(=O)OC(=O)C(C)(O)C1CCCC(C)(C(C)C)C1
InChIInChI=1S/C16H28O5/c1-10(2)15(4)8-6-7-12(9-15)16(5,20)14(19)21-13(18)11(3)17/h10-12,17,20H,6-9H2,1-5H3
InChIKeyPLEMEQHOURNTTC-UHFFFAOYSA-N
XLogP2.04
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.39
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxypropanoyl 2-hydroxy-2-(3-methyl-3-propan-2-ylcyclohexyl)propanoate?
The IUPAC name of 2-hydroxypropanoyl 2-hydroxy-2-(3-methyl-3-propan-2-ylcyclohexyl)propanoate (CID 91142808) is 2-hydroxypropanoyl 2-hydroxy-2-(3-methyl-3-propan-2-ylcyclohexyl)propanoate.
What is the SMILES notation for 2-hydroxypropanoyl 2-hydroxy-2-(3-methyl-3-propan-2-ylcyclohexyl)propanoate?
The canonical SMILES for 2-hydroxypropanoyl 2-hydroxy-2-(3-methyl-3-propan-2-ylcyclohexyl)propanoate is CC(O)C(=O)OC(=O)C(C)(O)C1CCCC(C)(C(C)C)C1.
What is the InChIKey of 2-hydroxypropanoyl 2-hydroxy-2-(3-methyl-3-propan-2-ylcyclohexyl)propanoate?
The InChIKey is PLEMEQHOURNTTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O5/c1-10(2)15(4)8-6-7-12(9-15)16(5,20)14(19)21-13(18)11(3)17/h10-12,17,20H,6-9H2,1-5H3.
What are the key properties of 2-hydroxypropanoyl 2-hydroxy-2-(3-methyl-3-propan-2-ylcyclohexyl)propanoate?
2-hydroxypropanoyl 2-hydroxy-2-(3-methyl-3-propan-2-ylcyclohexyl)propanoate has a molecular weight of 300.39 g/mol, XLogP of 2.04, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxypropanoyl 2-hydroxy-2-(3-methyl-3-propan-2-ylcyclohexyl)propanoate is sourced from PubChem (CID 91142808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).