dodecyl-[(9Z,12Z)-octadeca-9,12-dienyl]carbamic acid

C31H59NO2 — CID 141393683

IUPACdodecyl-[(9Z,12Z)-octadeca-9,12-dienyl]carbamic acid
SMILESCCCCC/C=C\C/C=C\CCCCCCCCN(CCCCCCCCCCCC)C(=O)O
InChIInChI=1S/C31H59NO2/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30-32(31(33)34)29-27-25-23-21-14-12-10-8-6-4-2/h11,13,16-17H,3-10,12,14-15,18-30H2,1-2H3,(H,33,34)/b13-11-,17-16-
InChIKeyQHQBBMPSNMQODT-BIXSNLIQSA-N
MW477.82 g/mol
LogP10.70
Rot. Bonds26

About dodecyl-[(9Z,12Z)-octadeca-9,12-dienyl]carbamic acid

dodecyl-[(9Z,12Z)-octadeca-9,12-dienyl]carbamic acid (PubChem CID 141393683) has the molecular formula C31H59NO2 and a molecular weight of 477.82 g/mol. Its IUPAC name is dodecyl-[(9Z,12Z)-octadeca-9,12-dienyl]carbamic acid.

Molecular Properties

Compound Namedodecyl-[(9Z,12Z)-octadeca-9,12-dienyl]carbamic acid
PubChem CID141393683
Molecular FormulaC31H59NO2
Molecular Weight477.82 g/mol
Exact Mass477.45
IUPAC Namedodecyl-[(9Z,12Z)-octadeca-9,12-dienyl]carbamic acid
SMILESCCCCC/C=C\C/C=C\CCCCCCCCN(CCCCCCCCCCCC)C(=O)O
InChIInChI=1S/C31H59NO2/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30-32(31(33)34)29-27-25-23-21-14-12-10-8-6-4-2/h11,13,16-17H,3-10,12,14-15,18-30H2,1-2H3,(H,33,34)/b13-11-,17-16-
InChIKeyQHQBBMPSNMQODT-BIXSNLIQSA-N
XLogP10.70
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds26
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.82
LogP ≤ 510.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N,N-Dimethyloleylamine acetate
CID 76967353
methyl N-but-3-enyl-N-dodecylcarbamate
CID 134924040
Octadec-9-enylcarbamic acid
CID 53669837
N-decyl-N-octadec-9-enylformamide
CID 53707715
Methyl(tetradeca-8,10,12-trien-7-yl)carbamic acid
CID 53743823
3-Aminopropyl(octadec-9-enyl)carbamic acid
CID 53921724
N,N-bis(octadec-9-enyl)formamide
CID 53941553
Ethoxycarbonyl-hexadecyl-octadec-9-enyl-octadecylazanium
CID 54043836
N-methyl-N-octadec-9-enylacetamide
CID 54210785
N-octadec-9-enyl-N-tridecylformamide
CID 54293701
Ethoxycarbonyl-octadec-9-enyl-dioctadecylazanium
CID 54343130
Heptadec-8-enylcarbamic acid
CID 54440389

Frequently Asked Questions

What is the IUPAC name of dodecyl-[(9Z,12Z)-octadeca-9,12-dienyl]carbamic acid?
The IUPAC name of dodecyl-[(9Z,12Z)-octadeca-9,12-dienyl]carbamic acid (CID 141393683) is dodecyl-[(9Z,12Z)-octadeca-9,12-dienyl]carbamic acid.
What is the SMILES notation for dodecyl-[(9Z,12Z)-octadeca-9,12-dienyl]carbamic acid?
The canonical SMILES for dodecyl-[(9Z,12Z)-octadeca-9,12-dienyl]carbamic acid is CCCCC/C=C\C/C=C\CCCCCCCCN(CCCCCCCCCCCC)C(=O)O.
What is the InChIKey of dodecyl-[(9Z,12Z)-octadeca-9,12-dienyl]carbamic acid?
The InChIKey is QHQBBMPSNMQODT-BIXSNLIQSA-N. The full InChI is InChI=1S/C31H59NO2/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30-32(31(33)34)29-27-25-23-21-14-12-10-8-6-4-2/h11,13,16-17H,3-10,12,14-15,18-30H2,1-2H3,(H,33,34)/b13-11-,17-16-.
What are the key properties of dodecyl-[(9Z,12Z)-octadeca-9,12-dienyl]carbamic acid?
dodecyl-[(9Z,12Z)-octadeca-9,12-dienyl]carbamic acid has a molecular weight of 477.82 g/mol, XLogP of 10.70, 26 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl-[(9Z,12Z)-octadeca-9,12-dienyl]carbamic acid is sourced from PubChem (CID 141393683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).