cis-(1S,2R)-2-(dodecylcarbamoyl)cyclohexane-1-carboxylic acid

C20H37NO3 — CID 45049631

IUPACcis-(1S,2R)-2-(dodecylcarbamoyl)cyclohexane-1-carboxylic acid
SMILESCCCCCCCCCCCCNC(=O)[C@@H]1CCCC[C@@H]1C(=O)O
InChIInChI=1S/C20H37NO3/c1-2-3-4-5-6-7-8-9-10-13-16-21-19(22)17-14-11-12-15-18(17)20(23)24/h17-18H,2-16H2,1H3,(H,21,22)(H,23,24)/t17-,18+/m1/s1
InChIKeyIDSKGQXKEMHBCK-MSOLQXFVSA-N
MW339.52 g/mol
LogP4.91
Rot. Bonds13

About cis-(1S,2R)-2-(dodecylcarbamoyl)cyclohexane-1-carboxylic acid

cis-(1S,2R)-2-(dodecylcarbamoyl)cyclohexane-1-carboxylic acid (PubChem CID 45049631) has the molecular formula C20H37NO3 and a molecular weight of 339.52 g/mol. Its IUPAC name is cis-(1S,2R)-2-(dodecylcarbamoyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,2R)-2-(dodecylcarbamoyl)cyclohexane-1-carboxylic acid
PubChem CID45049631
Molecular FormulaC20H37NO3
Molecular Weight339.52 g/mol
Exact Mass339.28
IUPAC Namecis-(1S,2R)-2-(dodecylcarbamoyl)cyclohexane-1-carboxylic acid
SMILESCCCCCCCCCCCCNC(=O)[C@@H]1CCCC[C@@H]1C(=O)O
InChIInChI=1S/C20H37NO3/c1-2-3-4-5-6-7-8-9-10-13-16-21-19(22)17-14-11-12-15-18(17)20(23)24/h17-18H,2-16H2,1H3,(H,21,22)(H,23,24)/t17-,18+/m1/s1
InChIKeyIDSKGQXKEMHBCK-MSOLQXFVSA-N
XLogP4.91
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.52
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-(dodecylcarbamoyl)cyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1S,2R)-2-(dodecylcarbamoyl)cyclohexane-1-carboxylic acid (CID 45049631) is cis-(1S,2R)-2-(dodecylcarbamoyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,2R)-2-(dodecylcarbamoyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1S,2R)-2-(dodecylcarbamoyl)cyclohexane-1-carboxylic acid is CCCCCCCCCCCCNC(=O)[C@@H]1CCCC[C@@H]1C(=O)O.
What is the InChIKey of cis-(1S,2R)-2-(dodecylcarbamoyl)cyclohexane-1-carboxylic acid?
The InChIKey is IDSKGQXKEMHBCK-MSOLQXFVSA-N. The full InChI is InChI=1S/C20H37NO3/c1-2-3-4-5-6-7-8-9-10-13-16-21-19(22)17-14-11-12-15-18(17)20(23)24/h17-18H,2-16H2,1H3,(H,21,22)(H,23,24)/t17-,18+/m1/s1.
What are the key properties of cis-(1S,2R)-2-(dodecylcarbamoyl)cyclohexane-1-carboxylic acid?
cis-(1S,2R)-2-(dodecylcarbamoyl)cyclohexane-1-carboxylic acid has a molecular weight of 339.52 g/mol, XLogP of 4.91, 13 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-(dodecylcarbamoyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 45049631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).