[(11Z,14Z)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienyl] carbamate

C39H71NO2 — CID 175092094

IUPAC[(11Z,14Z)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienyl] carbamate
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCC)COC(N)=O
InChIInChI=1S/C39H71NO2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38(37-42-39(40)41)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,38H,3-10,15-16,21-37H2,1-2H3,(H2,40,41)/b13-11-,14-12-,19-17-,20-18-
InChIKeyUKJDWWLSJXMIIT-MAZCIEHSSA-N
MW586.00 g/mol
LogP13.11
Rot. Bonds32

About [(11Z,14Z)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienyl] carbamate

[(11Z,14Z)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienyl] carbamate (PubChem CID 175092094) has the molecular formula C39H71NO2 and a molecular weight of 586.00 g/mol. Its IUPAC name is [(11Z,14Z)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienyl] carbamate.

Molecular Properties

Compound Name[(11Z,14Z)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienyl] carbamate
PubChem CID175092094
Molecular FormulaC39H71NO2
Molecular Weight586.00 g/mol
Exact Mass585.55
IUPAC Name[(11Z,14Z)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienyl] carbamate
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCC)COC(N)=O
InChIInChI=1S/C39H71NO2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38(37-42-39(40)41)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,38H,3-10,15-16,21-37H2,1-2H3,(H2,40,41)/b13-11-,14-12-,19-17-,20-18-
InChIKeyUKJDWWLSJXMIIT-MAZCIEHSSA-N
XLogP13.11
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds32
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.00
LogP ≤ 513.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [(11Z,14Z)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienyl] carbamate with MolForge

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Launch Full Analysis

Related Compounds

2-butyloctyl carbamate
CID 22099120
[(2S)-2-octyldodecyl] (Z)-octadec-9-enoate
CID 76959706
(9Z,28Z)-19-pentylheptatriaconta-9,28-dienediamide
CID 141048473
2-methylicosa-11,14-dienamide
CID 175746328
bis(2-propylheptyl) (E)-octadec-9-enedioate
CID 138606759
(Z)-18-butyldocos-9-enamide
CID 135362896
10-(octadec-9-enoyloxymethyl)octadecanoic acid
CID 151980267
2-octyldodecyl hydrogen carbonate
CID 89413986
19-propyltritriaconta-6,9,24-triene
CID 54372361
(9Z,12Z)-19-ethyltetracosa-9,12-dienal
CID 173398960
methyl (9Z,12Z)-2-hydroxyoctadeca-9,12-dienoate
CID 20839371
(E)-2-methyloctadec-9-enamide
CID 19371032

Frequently Asked Questions

What is the IUPAC name of [(11Z,14Z)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienyl] carbamate?
The IUPAC name of [(11Z,14Z)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienyl] carbamate (CID 175092094) is [(11Z,14Z)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienyl] carbamate.
What is the SMILES notation for [(11Z,14Z)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienyl] carbamate?
The canonical SMILES for [(11Z,14Z)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienyl] carbamate is CCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCC)COC(N)=O.
What is the InChIKey of [(11Z,14Z)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienyl] carbamate?
The InChIKey is UKJDWWLSJXMIIT-MAZCIEHSSA-N. The full InChI is InChI=1S/C39H71NO2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38(37-42-39(40)41)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,38H,3-10,15-16,21-37H2,1-2H3,(H2,40,41)/b13-11-,14-12-,19-17-,20-18-.
What are the key properties of [(11Z,14Z)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienyl] carbamate?
[(11Z,14Z)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienyl] carbamate has a molecular weight of 586.00 g/mol, XLogP of 13.11, 32 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(11Z,14Z)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienyl] carbamate is sourced from PubChem (CID 175092094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).