N-(dimethoxymethoxy)methanamine;(Z)-N-methoxy-N-methyloctadec-9-enamide;(Z)-octadec-9-enoic acid

C42H84N2O7 — CID 158793005

IUPACN-(dimethoxymethoxy)methanamine;(Z)-N-methoxy-N-methyloctadec-9-enamide;(Z)-octadec-9-enoic acid
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)N(C)OC.CCCCCCCC/C=C\CCCCCCCC(=O)O.CNOC(OC)OC
InChIInChI=1S/C20H39NO2.C18H34O2.C4H11NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(22)21(2)23-3;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-5-8-4(6-2)7-3/h11-12H,4-10,13-19H2,1-3H3;9-10H,2-8,11-17H2,1H3,(H,19,20);4-5H,1-3H3/b12-11-;10-9-;
InChIKeyISMYFNOXEVRYTA-XKQXTMBUSA-N
MW729.14 g/mol
LogP11.87
Rot. Bonds35

About N-(dimethoxymethoxy)methanamine;(Z)-N-methoxy-N-methyloctadec-9-enamide;(Z)-octadec-9-enoic acid

N-(dimethoxymethoxy)methanamine;(Z)-N-methoxy-N-methyloctadec-9-enamide;(Z)-octadec-9-enoic acid (PubChem CID 158793005) has the molecular formula C42H84N2O7 and a molecular weight of 729.14 g/mol. Its IUPAC name is N-(dimethoxymethoxy)methanamine;(Z)-N-methoxy-N-methyloctadec-9-enamide;(Z)-octadec-9-enoic acid.

Molecular Properties

Compound NameN-(dimethoxymethoxy)methanamine;(Z)-N-methoxy-N-methyloctadec-9-enamide;(Z)-octadec-9-enoic acid
PubChem CID158793005
Molecular FormulaC42H84N2O7
Molecular Weight729.14 g/mol
Exact Mass728.63
IUPAC NameN-(dimethoxymethoxy)methanamine;(Z)-N-methoxy-N-methyloctadec-9-enamide;(Z)-octadec-9-enoic acid
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)N(C)OC.CCCCCCCC/C=C\CCCCCCCC(=O)O.CNOC(OC)OC
InChIInChI=1S/C20H39NO2.C18H34O2.C4H11NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(22)21(2)23-3;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-5-8-4(6-2)7-3/h11-12H,4-10,13-19H2,1-3H3;9-10H,2-8,11-17H2,1H3,(H,19,20);4-5H,1-3H3/b12-11-;10-9-;
InChIKeyISMYFNOXEVRYTA-XKQXTMBUSA-N
XLogP11.87
TPSA106.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds35
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.14
LogP ≤ 511.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

deuterio(iodo)methane;N-methoxymethanamine;(Z)-N-methoxy-N-methyloctadec-9-enamide;(Z)-octadec-9-enoic acid;hydrochloride
CID 167597006
(Z)-N-methoxy-N-methyloctadec-9-enamide
CID 10903483
(20Z,23Z)-N,N-dimethylnonacosa-20,23-dien-10-amine;(11Z,14Z)-N-methoxy-N-methylicosa-11,14-dienamide
CID 161442718
10-[di(octadec-9-enoyl)amino]-10-oxodecanoic acid
CID 154082750
(Z)-hexadec-9-enoic acid;octadecanoic acid;(Z)-octadec-9-enoic acid
CID 157299242
octadecane;octadec-9-enoic acid
CID 158603673
(23E,29E)-heptatriaconta-23,29-dienoic acid
CID 87652352
docosanoic acid;(Z)-icos-9-enoic acid
CID 159601642
(E)-hexadec-8-enoic acid
CID 6430788
decanoic acid;octadec-9-enoic acid
CID 173212255
(Z)-pentadec-6-enoic acid
CID 13128939
(Z)-(1613C)hexadec-9-enoic acid
CID 171379046

Frequently Asked Questions

What is the IUPAC name of N-(dimethoxymethoxy)methanamine;(Z)-N-methoxy-N-methyloctadec-9-enamide;(Z)-octadec-9-enoic acid?
The IUPAC name of N-(dimethoxymethoxy)methanamine;(Z)-N-methoxy-N-methyloctadec-9-enamide;(Z)-octadec-9-enoic acid (CID 158793005) is N-(dimethoxymethoxy)methanamine;(Z)-N-methoxy-N-methyloctadec-9-enamide;(Z)-octadec-9-enoic acid.
What is the SMILES notation for N-(dimethoxymethoxy)methanamine;(Z)-N-methoxy-N-methyloctadec-9-enamide;(Z)-octadec-9-enoic acid?
The canonical SMILES for N-(dimethoxymethoxy)methanamine;(Z)-N-methoxy-N-methyloctadec-9-enamide;(Z)-octadec-9-enoic acid is CCCCCCCC/C=C\CCCCCCCC(=O)N(C)OC.CCCCCCCC/C=C\CCCCCCCC(=O)O.CNOC(OC)OC.
What is the InChIKey of N-(dimethoxymethoxy)methanamine;(Z)-N-methoxy-N-methyloctadec-9-enamide;(Z)-octadec-9-enoic acid?
The InChIKey is ISMYFNOXEVRYTA-XKQXTMBUSA-N. The full InChI is InChI=1S/C20H39NO2.C18H34O2.C4H11NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(22)21(2)23-3;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-5-8-4(6-2)7-3/h11-12H,4-10,13-19H2,1-3H3;9-10H,2-8,11-17H2,1H3,(H,19,20);4-5H,1-3H3/b12-11-;10-9-;.
What are the key properties of N-(dimethoxymethoxy)methanamine;(Z)-N-methoxy-N-methyloctadec-9-enamide;(Z)-octadec-9-enoic acid?
N-(dimethoxymethoxy)methanamine;(Z)-N-methoxy-N-methyloctadec-9-enamide;(Z)-octadec-9-enoic acid has a molecular weight of 729.14 g/mol, XLogP of 11.87, 35 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(dimethoxymethoxy)methanamine;(Z)-N-methoxy-N-methyloctadec-9-enamide;(Z)-octadec-9-enoic acid is sourced from PubChem (CID 158793005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).