4-oxo-4-[(1R,3S)-3-propan-2-yloxycarbonylcyclohexyl]oxybutanoic acid

C14H22O6 — CID 71171401

IUPAC4-oxo-4-[(1R,3S)-3-propan-2-yloxycarbonylcyclohexyl]oxybutanoic acid
SMILESCC(C)OC(=O)[C@H]1CCC[C@@H](OC(=O)CCC(=O)O)C1
InChIInChI=1S/C14H22O6/c1-9(2)19-14(18)10-4-3-5-11(8-10)20-13(17)7-6-12(15)16/h9-11H,3-8H2,1-2H3,(H,15,16)/t10-,11+/m0/s1
InChIKeyIYTWXKDYJHBWNI-WDEREUQCSA-N
MW286.32 g/mol
LogP1.90
Rot. Bonds6

About 4-oxo-4-[(1R,3S)-3-propan-2-yloxycarbonylcyclohexyl]oxybutanoic acid

4-oxo-4-[(1R,3S)-3-propan-2-yloxycarbonylcyclohexyl]oxybutanoic acid (PubChem CID 71171401) has the molecular formula C14H22O6 and a molecular weight of 286.32 g/mol. Its IUPAC name is 4-oxo-4-[(1R,3S)-3-propan-2-yloxycarbonylcyclohexyl]oxybutanoic acid.

Molecular Properties

Compound Name4-oxo-4-[(1R,3S)-3-propan-2-yloxycarbonylcyclohexyl]oxybutanoic acid
PubChem CID71171401
Molecular FormulaC14H22O6
Molecular Weight286.32 g/mol
Exact Mass286.14
IUPAC Name4-oxo-4-[(1R,3S)-3-propan-2-yloxycarbonylcyclohexyl]oxybutanoic acid
SMILESCC(C)OC(=O)[C@H]1CCC[C@@H](OC(=O)CCC(=O)O)C1
InChIInChI=1S/C14H22O6/c1-9(2)19-14(18)10-4-3-5-11(8-10)20-13(17)7-6-12(15)16/h9-11H,3-8H2,1-2H3,(H,15,16)/t10-,11+/m0/s1
InChIKeyIYTWXKDYJHBWNI-WDEREUQCSA-N
XLogP1.90
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.32
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-[(1R,3S)-3-propan-2-yloxycarbonylcyclohexyl]oxybutanoic acid?
The IUPAC name of 4-oxo-4-[(1R,3S)-3-propan-2-yloxycarbonylcyclohexyl]oxybutanoic acid (CID 71171401) is 4-oxo-4-[(1R,3S)-3-propan-2-yloxycarbonylcyclohexyl]oxybutanoic acid.
What is the SMILES notation for 4-oxo-4-[(1R,3S)-3-propan-2-yloxycarbonylcyclohexyl]oxybutanoic acid?
The canonical SMILES for 4-oxo-4-[(1R,3S)-3-propan-2-yloxycarbonylcyclohexyl]oxybutanoic acid is CC(C)OC(=O)[C@H]1CCC[C@@H](OC(=O)CCC(=O)O)C1.
What is the InChIKey of 4-oxo-4-[(1R,3S)-3-propan-2-yloxycarbonylcyclohexyl]oxybutanoic acid?
The InChIKey is IYTWXKDYJHBWNI-WDEREUQCSA-N. The full InChI is InChI=1S/C14H22O6/c1-9(2)19-14(18)10-4-3-5-11(8-10)20-13(17)7-6-12(15)16/h9-11H,3-8H2,1-2H3,(H,15,16)/t10-,11+/m0/s1.
What are the key properties of 4-oxo-4-[(1R,3S)-3-propan-2-yloxycarbonylcyclohexyl]oxybutanoic acid?
4-oxo-4-[(1R,3S)-3-propan-2-yloxycarbonylcyclohexyl]oxybutanoic acid has a molecular weight of 286.32 g/mol, XLogP of 1.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-[(1R,3S)-3-propan-2-yloxycarbonylcyclohexyl]oxybutanoic acid is sourced from PubChem (CID 71171401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).