2-[2-(2,4-dimethylcyclohex-3-en-1-yl)-3-propan-2-yl-1,3-oxazolidin-5-yl]acetic acid

C16H27NO3 — CID 22223455

IUPAC2-[2-(2,4-dimethylcyclohex-3-en-1-yl)-3-propan-2-yl-1,3-oxazolidin-5-yl]acetic acid
SMILESCC1=CC(C)C(C2OC(CC(=O)O)CN2C(C)C)CC1
InChIInChI=1S/C16H27NO3/c1-10(2)17-9-13(8-15(18)19)20-16(17)14-6-5-11(3)7-12(14)4/h7,10,12-14,16H,5-6,8-9H2,1-4H3,(H,18,19)
InChIKeyKPHNQGHNXSJVSP-UHFFFAOYSA-N
MW281.40 g/mol
LogP2.89
Rot. Bonds4

About 2-[2-(2,4-dimethylcyclohex-3-en-1-yl)-3-propan-2-yl-1,3-oxazolidin-5-yl]acetic acid

2-[2-(2,4-dimethylcyclohex-3-en-1-yl)-3-propan-2-yl-1,3-oxazolidin-5-yl]acetic acid (PubChem CID 22223455) has the molecular formula C16H27NO3 and a molecular weight of 281.40 g/mol. Its IUPAC name is 2-[2-(2,4-dimethylcyclohex-3-en-1-yl)-3-propan-2-yl-1,3-oxazolidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(2,4-dimethylcyclohex-3-en-1-yl)-3-propan-2-yl-1,3-oxazolidin-5-yl]acetic acid
PubChem CID22223455
Molecular FormulaC16H27NO3
Molecular Weight281.40 g/mol
Exact Mass281.20
IUPAC Name2-[2-(2,4-dimethylcyclohex-3-en-1-yl)-3-propan-2-yl-1,3-oxazolidin-5-yl]acetic acid
SMILESCC1=CC(C)C(C2OC(CC(=O)O)CN2C(C)C)CC1
InChIInChI=1S/C16H27NO3/c1-10(2)17-9-13(8-15(18)19)20-16(17)14-6-5-11(3)7-12(14)4/h7,10,12-14,16H,5-6,8-9H2,1-4H3,(H,18,19)
InChIKeyKPHNQGHNXSJVSP-UHFFFAOYSA-N
XLogP2.89
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,4-dimethylcyclohex-3-en-1-yl)-3-propan-2-yl-1,3-oxazolidin-5-yl]acetic acid?
The IUPAC name of 2-[2-(2,4-dimethylcyclohex-3-en-1-yl)-3-propan-2-yl-1,3-oxazolidin-5-yl]acetic acid (CID 22223455) is 2-[2-(2,4-dimethylcyclohex-3-en-1-yl)-3-propan-2-yl-1,3-oxazolidin-5-yl]acetic acid.
What is the SMILES notation for 2-[2-(2,4-dimethylcyclohex-3-en-1-yl)-3-propan-2-yl-1,3-oxazolidin-5-yl]acetic acid?
The canonical SMILES for 2-[2-(2,4-dimethylcyclohex-3-en-1-yl)-3-propan-2-yl-1,3-oxazolidin-5-yl]acetic acid is CC1=CC(C)C(C2OC(CC(=O)O)CN2C(C)C)CC1.
What is the InChIKey of 2-[2-(2,4-dimethylcyclohex-3-en-1-yl)-3-propan-2-yl-1,3-oxazolidin-5-yl]acetic acid?
The InChIKey is KPHNQGHNXSJVSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO3/c1-10(2)17-9-13(8-15(18)19)20-16(17)14-6-5-11(3)7-12(14)4/h7,10,12-14,16H,5-6,8-9H2,1-4H3,(H,18,19).
What are the key properties of 2-[2-(2,4-dimethylcyclohex-3-en-1-yl)-3-propan-2-yl-1,3-oxazolidin-5-yl]acetic acid?
2-[2-(2,4-dimethylcyclohex-3-en-1-yl)-3-propan-2-yl-1,3-oxazolidin-5-yl]acetic acid has a molecular weight of 281.40 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,4-dimethylcyclohex-3-en-1-yl)-3-propan-2-yl-1,3-oxazolidin-5-yl]acetic acid is sourced from PubChem (CID 22223455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).