1-[(5R)-2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexyl]piperidin-1-ium-4-carboxylic acid

C16H28NO3+ — CID 59881057

IUPAC1-[(5R)-2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexyl]piperidin-1-ium-4-carboxylic acid
SMILESC=C(C)[C@@H]1CCC(C)(O)C([NH+]2CCC(C(=O)O)CC2)C1
InChIInChI=1S/C16H27NO3/c1-11(2)13-4-7-16(3,20)14(10-13)17-8-5-12(6-9-17)15(18)19/h12-14,20H,1,4-10H2,2-3H3,(H,18,19)/p+1/t13-,14?,16?/m1/s1
InChIKeyVCOKYEZPNIJUMP-VQCLRJIVSA-O
MW282.40 g/mol
LogP0.86
Rot. Bonds3

About 1-[(5R)-2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexyl]piperidin-1-ium-4-carboxylic acid

1-[(5R)-2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexyl]piperidin-1-ium-4-carboxylic acid (PubChem CID 59881057) has the molecular formula C16H28NO3+ and a molecular weight of 282.40 g/mol. Its IUPAC name is 1-[(5R)-2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexyl]piperidin-1-ium-4-carboxylic acid.

Molecular Properties

Compound Name1-[(5R)-2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexyl]piperidin-1-ium-4-carboxylic acid
PubChem CID59881057
Molecular FormulaC16H28NO3+
Molecular Weight282.40 g/mol
Exact Mass282.21
IUPAC Name1-[(5R)-2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexyl]piperidin-1-ium-4-carboxylic acid
SMILESC=C(C)[C@@H]1CCC(C)(O)C([NH+]2CCC(C(=O)O)CC2)C1
InChIInChI=1S/C16H27NO3/c1-11(2)13-4-7-16(3,20)14(10-13)17-8-5-12(6-9-17)15(18)19/h12-14,20H,1,4-10H2,2-3H3,(H,18,19)/p+1/t13-,14?,16?/m1/s1
InChIKeyVCOKYEZPNIJUMP-VQCLRJIVSA-O
XLogP0.86
TPSA61.97 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.40
LogP ≤ 50.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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 1-[(5R)-2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexyl]piperidin-1-ium-4-carboxylic acid?
The IUPAC name of 1-[(5R)-2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexyl]piperidin-1-ium-4-carboxylic acid (CID 59881057) is 1-[(5R)-2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexyl]piperidin-1-ium-4-carboxylic acid.
What is the SMILES notation for 1-[(5R)-2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexyl]piperidin-1-ium-4-carboxylic acid?
The canonical SMILES for 1-[(5R)-2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexyl]piperidin-1-ium-4-carboxylic acid is C=C(C)[C@@H]1CCC(C)(O)C([NH+]2CCC(C(=O)O)CC2)C1.
What is the InChIKey of 1-[(5R)-2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexyl]piperidin-1-ium-4-carboxylic acid?
The InChIKey is VCOKYEZPNIJUMP-VQCLRJIVSA-O. The full InChI is InChI=1S/C16H27NO3/c1-11(2)13-4-7-16(3,20)14(10-13)17-8-5-12(6-9-17)15(18)19/h12-14,20H,1,4-10H2,2-3H3,(H,18,19)/p+1/t13-,14?,16?/m1/s1.
What are the key properties of 1-[(5R)-2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexyl]piperidin-1-ium-4-carboxylic acid?
1-[(5R)-2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexyl]piperidin-1-ium-4-carboxylic acid has a molecular weight of 282.40 g/mol, XLogP of 0.86, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5R)-2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexyl]piperidin-1-ium-4-carboxylic acid is sourced from PubChem (CID 59881057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).