4-(12-dec-4-enyldocosa-6,16-dien-11-yloxy)-N,N-dimethylbutan-1-amine

C38H73NO — CID 78156814

IUPAC4-(12-dec-4-enyldocosa-6,16-dien-11-yloxy)-N,N-dimethylbutan-1-amine
SMILESCCCCCC=CCCCC(CCCC=CCCCCC)C(CCCC=CCCCCC)OCCCCN(C)C
InChIInChI=1S/C38H73NO/c1-6-9-12-15-18-21-24-27-32-37(33-28-25-22-19-16-13-10-7-2)38(40-36-31-30-35-39(4)5)34-29-26-23-20-17-14-11-8-3/h18-23,37-38H,6-17,24-36H2,1-5H3
InChIKeyRYVGDLZZBZVLKZ-UHFFFAOYSA-N
MW560.01 g/mol
LogP12.25
Rot. Bonds31

About 4-(12-dec-4-enyldocosa-6,16-dien-11-yloxy)-N,N-dimethylbutan-1-amine

4-(12-dec-4-enyldocosa-6,16-dien-11-yloxy)-N,N-dimethylbutan-1-amine (PubChem CID 78156814) has the molecular formula C38H73NO and a molecular weight of 560.01 g/mol. Its IUPAC name is 4-(12-dec-4-enyldocosa-6,16-dien-11-yloxy)-N,N-dimethylbutan-1-amine.

Molecular Properties

Compound Name4-(12-dec-4-enyldocosa-6,16-dien-11-yloxy)-N,N-dimethylbutan-1-amine
PubChem CID78156814
Molecular FormulaC38H73NO
Molecular Weight560.01 g/mol
Exact Mass559.57
IUPAC Name4-(12-dec-4-enyldocosa-6,16-dien-11-yloxy)-N,N-dimethylbutan-1-amine
SMILESCCCCCC=CCCCC(CCCC=CCCCCC)C(CCCC=CCCCCC)OCCCCN(C)C
InChIInChI=1S/C38H73NO/c1-6-9-12-15-18-21-24-27-32-37(33-28-25-22-19-16-13-10-7-2)38(40-36-31-30-35-39(4)5)34-29-26-23-20-17-14-11-8-3/h18-23,37-38H,6-17,24-36H2,1-5H3
InChIKeyRYVGDLZZBZVLKZ-UHFFFAOYSA-N
XLogP12.25
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds31
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.01
LogP ≤ 512.25
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'}

Analyze 4-(12-dec-4-enyldocosa-6,16-dien-11-yloxy)-N,N-dimethylbutan-1-amine with MolForge

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Related Compounds

[(Z)-9-octylicos-14-en-10-yl] 6-(dimethylamino)hexanoate
CID 155163843
N,N-dimethyl-5,6-bis(octadec-9-enoxy)hexan-1-amine
CID 54340394
(Z)-N,N-dimethylhenicos-12-en-1-amine
CID 173308130
N,N-dimethylhexadec-7-en-1-amine
CID 3085374
(E)-N,N-dimethylhexadec-10-en-1-amine
CID 102116363
N,N-dimethyl-3-[(9Z,12Z)-octadeca-9,12-dienoxy]-3-octoxypropan-1-amine
CID 53339124
(Z)-N,N-dimethyl-7-[(Z)-non-6-en-2-yl]heptadec-11-en-1-amine
CID 166796288
(1S,3R)-2-[3-(dimethylamino)propyl]-1,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propane-1,3-diol
CID 165381298
[(12Z,15Z)-1,2-bis[(9Z,12Z)-octadeca-9,12-dienoxy]henicosa-12,15-dien-3-yl] 5-(dimethylamino)pentanoate
CID 88589536
5-[2-(heptadeca-8,11-dienoxymethyl)-3-octadeca-9,12-dienoxypropoxy]-N,N-dimethyl-4-octadeca-9,12-dienoxypentan-1-amine
CID 123895154
(9Z,12Z)-N-[4-(dimethylamino)butoxy]-N-[(9Z,12Z)-octadeca-9,12-dienyl]octadeca-9,12-dien-1-amine
CID 139508900
N,N-dimethyl-N'-[(9Z,12Z)-octadeca-9,12-dienoxy]-N'-[(9Z,12Z)-octadeca-9,12-dienyl]butane-1,4-diamine
CID 139508918

Frequently Asked Questions

What is the IUPAC name of 4-(12-dec-4-enyldocosa-6,16-dien-11-yloxy)-N,N-dimethylbutan-1-amine?
The IUPAC name of 4-(12-dec-4-enyldocosa-6,16-dien-11-yloxy)-N,N-dimethylbutan-1-amine (CID 78156814) is 4-(12-dec-4-enyldocosa-6,16-dien-11-yloxy)-N,N-dimethylbutan-1-amine.
What is the SMILES notation for 4-(12-dec-4-enyldocosa-6,16-dien-11-yloxy)-N,N-dimethylbutan-1-amine?
The canonical SMILES for 4-(12-dec-4-enyldocosa-6,16-dien-11-yloxy)-N,N-dimethylbutan-1-amine is CCCCCC=CCCCC(CCCC=CCCCCC)C(CCCC=CCCCCC)OCCCCN(C)C.
What is the InChIKey of 4-(12-dec-4-enyldocosa-6,16-dien-11-yloxy)-N,N-dimethylbutan-1-amine?
The InChIKey is RYVGDLZZBZVLKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H73NO/c1-6-9-12-15-18-21-24-27-32-37(33-28-25-22-19-16-13-10-7-2)38(40-36-31-30-35-39(4)5)34-29-26-23-20-17-14-11-8-3/h18-23,37-38H,6-17,24-36H2,1-5H3.
What are the key properties of 4-(12-dec-4-enyldocosa-6,16-dien-11-yloxy)-N,N-dimethylbutan-1-amine?
4-(12-dec-4-enyldocosa-6,16-dien-11-yloxy)-N,N-dimethylbutan-1-amine has a molecular weight of 560.01 g/mol, XLogP of 12.25, 31 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(12-dec-4-enyldocosa-6,16-dien-11-yloxy)-N,N-dimethylbutan-1-amine is sourced from PubChem (CID 78156814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).