N,N-dimethyl-3-[[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]dodecanamide

C33H63NO2 — CID 88559466

IUPACN,N-dimethyl-3-[[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]dodecanamide
SMILESCCCCC/C=C\C/C=C\CCCCCCCCOCC(CCCCCCCCC)CC(=O)N(C)C
InChIInChI=1S/C33H63NO2/c1-5-7-9-11-13-14-15-16-17-18-19-20-21-23-25-27-29-36-31-32(30-33(35)34(3)4)28-26-24-22-12-10-8-6-2/h13-14,16-17,32H,5-12,15,18-31H2,1-4H3/b14-13-,17-16-
InChIKeyOXGGLDRSINPAFW-AUGURXLVSA-N
MW505.87 g/mol
LogP10.05
Rot. Bonds27

About N,N-dimethyl-3-[[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]dodecanamide

N,N-dimethyl-3-[[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]dodecanamide (PubChem CID 88559466) has the molecular formula C33H63NO2 and a molecular weight of 505.87 g/mol. Its IUPAC name is N,N-dimethyl-3-[[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]dodecanamide.

Molecular Properties

Compound NameN,N-dimethyl-3-[[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]dodecanamide
PubChem CID88559466
Molecular FormulaC33H63NO2
Molecular Weight505.87 g/mol
Exact Mass505.49
IUPAC NameN,N-dimethyl-3-[[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]dodecanamide
SMILESCCCCC/C=C\C/C=C\CCCCCCCCOCC(CCCCCCCCC)CC(=O)N(C)C
InChIInChI=1S/C33H63NO2/c1-5-7-9-11-13-14-15-16-17-18-19-20-21-23-25-27-29-36-31-32(30-33(35)34(3)4)28-26-24-22-12-10-8-6-2/h13-14,16-17,32H,5-12,15,18-31H2,1-4H3/b14-13-,17-16-
InChIKeyOXGGLDRSINPAFW-AUGURXLVSA-N
XLogP10.05
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds27
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.87
LogP ≤ 510.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-dimethyl-3-nonyldocos-13-enamide
CID 123595893
N,N-dimethyl-3-[[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]undecan-1-amine
CID 87173676
(2S)-N,N-dimethyl-1-octadeca-9,12-dienoxydodecan-2-amine
CID 123185025
(2S)-N,N-dimethyl-1-octadeca-9,12-dienoxydecan-2-amine
CID 123232356
methyl 19-[2-(dimethylamino)-2-oxoethyl]octacos-9-enoate
CID 123347647
(2R)-1-octadeca-9,12-dienoxyundecan-2-ol
CID 123987134
1-hexoxy-3-[(11Z,14Z)-icosa-11,14-dienoxy]-N,N-dimethylpropan-2-amine
CID 130205887
1-hexoxy-N,N-dimethyl-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propan-2-amine
CID 90455974
(2S)-1-[(13Z,16Z)-docosa-13,16-dienoxy]-3-hexoxy-N,N-dimethylpropan-2-amine;(2S)-1-[(Z)-docos-13-enoxy]-3-hexoxy-N,N-dimethylpropan-2-amine
CID 174223375
(2R)-1-hexoxy-N,N-dimethyl-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propan-2-amine
CID 54766863
(2S)-N,N-dimethyl-1-nonoxy-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propan-2-amine
CID 54766865
3-(dimethylamino)propyl 1-[(9Z,12Z)-octadeca-9,12-dienoxy]icosan-2-yl carbonate
CID 155018712

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-[[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]dodecanamide?
The IUPAC name of N,N-dimethyl-3-[[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]dodecanamide (CID 88559466) is N,N-dimethyl-3-[[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]dodecanamide.
What is the SMILES notation for N,N-dimethyl-3-[[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]dodecanamide?
The canonical SMILES for N,N-dimethyl-3-[[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]dodecanamide is CCCCC/C=C\C/C=C\CCCCCCCCOCC(CCCCCCCCC)CC(=O)N(C)C.
What is the InChIKey of N,N-dimethyl-3-[[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]dodecanamide?
The InChIKey is OXGGLDRSINPAFW-AUGURXLVSA-N. The full InChI is InChI=1S/C33H63NO2/c1-5-7-9-11-13-14-15-16-17-18-19-20-21-23-25-27-29-36-31-32(30-33(35)34(3)4)28-26-24-22-12-10-8-6-2/h13-14,16-17,32H,5-12,15,18-31H2,1-4H3/b14-13-,17-16-.
What are the key properties of N,N-dimethyl-3-[[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]dodecanamide?
N,N-dimethyl-3-[[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]dodecanamide has a molecular weight of 505.87 g/mol, XLogP of 10.05, 27 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-[[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]dodecanamide is sourced from PubChem (CID 88559466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).