6-[3-(2,2-dimethylcyclohexyl)-2-methylpropyl]-4-oxa-5-azaspiro[2.4]hept-5-ene-2-carboxylic acid

C18H29NO3 — CID 167111824

IUPAC6-[3-(2,2-dimethylcyclohexyl)-2-methylpropyl]-4-oxa-5-azaspiro[2.4]hept-5-ene-2-carboxylic acid
SMILESCC(CC1=NOC2(C1)CC2C(=O)O)CC1CCCCC1(C)C
InChIInChI=1S/C18H29NO3/c1-12(8-13-6-4-5-7-17(13,2)3)9-14-10-18(22-19-14)11-15(18)16(20)21/h12-13,15H,4-11H2,1-3H3,(H,20,21)
InChIKeyMZWOVFMRKCSNPL-UHFFFAOYSA-N
MW307.43 g/mol
LogP4.24
Rot. Bonds5

About 6-[3-(2,2-dimethylcyclohexyl)-2-methylpropyl]-4-oxa-5-azaspiro[2.4]hept-5-ene-2-carboxylic acid

6-[3-(2,2-dimethylcyclohexyl)-2-methylpropyl]-4-oxa-5-azaspiro[2.4]hept-5-ene-2-carboxylic acid (PubChem CID 167111824) has the molecular formula C18H29NO3 and a molecular weight of 307.43 g/mol. Its IUPAC name is 6-[3-(2,2-dimethylcyclohexyl)-2-methylpropyl]-4-oxa-5-azaspiro[2.4]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name6-[3-(2,2-dimethylcyclohexyl)-2-methylpropyl]-4-oxa-5-azaspiro[2.4]hept-5-ene-2-carboxylic acid
PubChem CID167111824
Molecular FormulaC18H29NO3
Molecular Weight307.43 g/mol
Exact Mass307.21
IUPAC Name6-[3-(2,2-dimethylcyclohexyl)-2-methylpropyl]-4-oxa-5-azaspiro[2.4]hept-5-ene-2-carboxylic acid
SMILESCC(CC1=NOC2(C1)CC2C(=O)O)CC1CCCCC1(C)C
InChIInChI=1S/C18H29NO3/c1-12(8-13-6-4-5-7-17(13,2)3)9-14-10-18(22-19-14)11-15(18)16(20)21/h12-13,15H,4-11H2,1-3H3,(H,20,21)
InChIKeyMZWOVFMRKCSNPL-UHFFFAOYSA-N
XLogP4.24
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.43
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[3-(2,2-dimethylcyclohexyl)-2-methylpropyl]-4-oxa-5-azaspiro[2.4]hept-5-ene-2-carboxylic acid?
The IUPAC name of 6-[3-(2,2-dimethylcyclohexyl)-2-methylpropyl]-4-oxa-5-azaspiro[2.4]hept-5-ene-2-carboxylic acid (CID 167111824) is 6-[3-(2,2-dimethylcyclohexyl)-2-methylpropyl]-4-oxa-5-azaspiro[2.4]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 6-[3-(2,2-dimethylcyclohexyl)-2-methylpropyl]-4-oxa-5-azaspiro[2.4]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 6-[3-(2,2-dimethylcyclohexyl)-2-methylpropyl]-4-oxa-5-azaspiro[2.4]hept-5-ene-2-carboxylic acid is CC(CC1=NOC2(C1)CC2C(=O)O)CC1CCCCC1(C)C.
What is the InChIKey of 6-[3-(2,2-dimethylcyclohexyl)-2-methylpropyl]-4-oxa-5-azaspiro[2.4]hept-5-ene-2-carboxylic acid?
The InChIKey is MZWOVFMRKCSNPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO3/c1-12(8-13-6-4-5-7-17(13,2)3)9-14-10-18(22-19-14)11-15(18)16(20)21/h12-13,15H,4-11H2,1-3H3,(H,20,21).
What are the key properties of 6-[3-(2,2-dimethylcyclohexyl)-2-methylpropyl]-4-oxa-5-azaspiro[2.4]hept-5-ene-2-carboxylic acid?
6-[3-(2,2-dimethylcyclohexyl)-2-methylpropyl]-4-oxa-5-azaspiro[2.4]hept-5-ene-2-carboxylic acid has a molecular weight of 307.43 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(2,2-dimethylcyclohexyl)-2-methylpropyl]-4-oxa-5-azaspiro[2.4]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 167111824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).