2-(3-dodecoxypropylcarbamoyl)cyclohexane-1-carboxylic acid

C23H43NO4 — CID 154136601

IUPAC2-(3-dodecoxypropylcarbamoyl)cyclohexane-1-carboxylic acid
SMILESCCCCCCCCCCCCOCCCNC(=O)C1CCCCC1C(=O)O
InChIInChI=1S/C23H43NO4/c1-2-3-4-5-6-7-8-9-10-13-18-28-19-14-17-24-22(25)20-15-11-12-16-21(20)23(26)27/h20-21H,2-19H2,1H3,(H,24,25)(H,26,27)
InChIKeyALFFDJLSRREKDM-UHFFFAOYSA-N
MW397.60 g/mol
LogP5.32
Rot. Bonds17

About 2-(3-dodecoxypropylcarbamoyl)cyclohexane-1-carboxylic acid

2-(3-dodecoxypropylcarbamoyl)cyclohexane-1-carboxylic acid (PubChem CID 154136601) has the molecular formula C23H43NO4 and a molecular weight of 397.60 g/mol. Its IUPAC name is 2-(3-dodecoxypropylcarbamoyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-(3-dodecoxypropylcarbamoyl)cyclohexane-1-carboxylic acid
PubChem CID154136601
Molecular FormulaC23H43NO4
Molecular Weight397.60 g/mol
Exact Mass397.32
IUPAC Name2-(3-dodecoxypropylcarbamoyl)cyclohexane-1-carboxylic acid
SMILESCCCCCCCCCCCCOCCCNC(=O)C1CCCCC1C(=O)O
InChIInChI=1S/C23H43NO4/c1-2-3-4-5-6-7-8-9-10-13-18-28-19-14-17-24-22(25)20-15-11-12-16-21(20)23(26)27/h20-21H,2-19H2,1H3,(H,24,25)(H,26,27)
InChIKeyALFFDJLSRREKDM-UHFFFAOYSA-N
XLogP5.32
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.60
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(decylcarbamoyl)cyclohexane-1-carboxylic acid
CID 5139462
trans-(1S,2S)-2-(3-butoxypropylcarbamoyl)cyclohexane-1-carboxylate
CID 7299891
2-[3-(2-methoxyethoxy)propylcarbamoyl]cyclobutane-1-carboxylic acid
CID 120974582
trans-(1S,2S)-2-(3-propan-2-yloxypropylcarbamoyl)cyclohexane-1-carboxylic acid
CID 7316355
2-[3-(methylamino)propylcarbamoyl]cyclohexane-1-carboxylic acid
CID 61403958
2-(2-butoxyethylcarbamoyl)cyclopropane-1-carboxylic acid
CID 61171060
2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylcarbamoyl]cyclohexane-1-carboxylic acid
CID 71264419
2-hexoxycarbonylcyclohexane-1-carboxylic acid
CID 66983530
cis-(1S,2R)-2-(4-aminobutylcarbamoyl)cyclohexane-1-carboxylic acid
CID 93367078
cis-(1S,2R)-2-(6-hydroxyhexylcarbamoyl)cyclopentane-1-carboxylic acid
CID 114093307
cis-(1S,2R)-2-(2-acetamidoethylcarbamoyl)cyclohexane-1-carboxylic acid
CID 42302869
2-[(4-decoxyphenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 56970029

Frequently Asked Questions

What is the IUPAC name of 2-(3-dodecoxypropylcarbamoyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 2-(3-dodecoxypropylcarbamoyl)cyclohexane-1-carboxylic acid (CID 154136601) is 2-(3-dodecoxypropylcarbamoyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-(3-dodecoxypropylcarbamoyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-(3-dodecoxypropylcarbamoyl)cyclohexane-1-carboxylic acid is CCCCCCCCCCCCOCCCNC(=O)C1CCCCC1C(=O)O.
What is the InChIKey of 2-(3-dodecoxypropylcarbamoyl)cyclohexane-1-carboxylic acid?
The InChIKey is ALFFDJLSRREKDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H43NO4/c1-2-3-4-5-6-7-8-9-10-13-18-28-19-14-17-24-22(25)20-15-11-12-16-21(20)23(26)27/h20-21H,2-19H2,1H3,(H,24,25)(H,26,27).
What are the key properties of 2-(3-dodecoxypropylcarbamoyl)cyclohexane-1-carboxylic acid?
2-(3-dodecoxypropylcarbamoyl)cyclohexane-1-carboxylic acid has a molecular weight of 397.60 g/mol, XLogP of 5.32, 17 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-dodecoxypropylcarbamoyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 154136601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).