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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S,2R,4S)-1-methyl-4-prop-1-en-2-ylcyclohexane-1,2-diol
CID 86310295
cis-(1R,4R)-2-[(2R,5R)-2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexyl]tellanyl-1-methyl-4-prop-1-en-2-ylcyclohexan-1-ol
CID 177393311
(1S,3aS,4R,7S,8aS)-1,4-dimethyl-7-prop-1-en-2-yl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,4-diol
CID 71719409
(1S,2S,5R)-2-hydroxy-N,N,2-trimethyl-5-prop-1-en-2-ylcyclohexan-1-amine oxide
CID 71520154
(1R,4R,4aR,7R,8aR)-4-bromo-1,4a-dimethyl-7-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-ol
CID 163108210
(1S,2S,4R)-2-(azepan-1-yl)-1-methyl-4-prop-1-en-2-ylcyclohexan-1-ol
CID 15906521
4-acetyl-4-hydroxycyclohexane-1-carboxylic acid
CID 118221277
(1R,4S,4aR,6R,8aR)-4,8a-dimethyl-6-prop-1-en-2-yl-1,2,3,4a,5,6,7,8-octahydronaphthalene-1,4-diol
CID 57391671
(1R,2R,4S)-1-methyl-2-(propan-2-ylamino)-4-prop-1-en-2-ylcyclohexan-1-ol
CID 59881047
1,4-dimethyl-7-prop-1-en-2-yl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,2,4-triol
CID 162838745
(3S,3aS,5S,8S,8aS)-8-hydroxy-3,8-dimethyl-5-prop-1-en-2-yl-1,3,3a,4,5,6,7,8a-octahydroazulen-2-one
CID 57409769
2-hydroxy-2-methylspiro[3.5]nonane-7-carboxylic acid
CID 90244941

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).