(Z)-1-[1-chloro-1-[(Z)-octadec-9-enoxy]propan-2-yl]oxyoctadec-9-ene;N,N-dimethylmethanamine

C42H84ClNO2 — CID 87069349

IUPAC(Z)-1-[1-chloro-1-[(Z)-octadec-9-enoxy]propan-2-yl]oxyoctadec-9-ene;N,N-dimethylmethanamine
SMILESCCCCCCCC/C=C\CCCCCCCCOC(C)C(Cl)OCCCCCCCC/C=C\CCCCCCCC.CN(C)C
InChIInChI=1S/C39H75ClO2.C3H9N/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-41-38(3)39(40)42-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;1-4(2)3/h18-21,38-39H,4-17,22-37H2,1-3H3;1-3H3/b20-18-,21-19-;
InChIKeyFDTGGRYUGOTFPU-YIQDKWKASA-N
MW670.59 g/mol
LogP14.23
Rot. Bonds35

About (Z)-1-[1-chloro-1-[(Z)-octadec-9-enoxy]propan-2-yl]oxyoctadec-9-ene;N,N-dimethylmethanamine

(Z)-1-[1-chloro-1-[(Z)-octadec-9-enoxy]propan-2-yl]oxyoctadec-9-ene;N,N-dimethylmethanamine (PubChem CID 87069349) has the molecular formula C42H84ClNO2 and a molecular weight of 670.59 g/mol. Its IUPAC name is (Z)-1-[1-chloro-1-[(Z)-octadec-9-enoxy]propan-2-yl]oxyoctadec-9-ene;N,N-dimethylmethanamine.

Molecular Properties

Compound Name(Z)-1-[1-chloro-1-[(Z)-octadec-9-enoxy]propan-2-yl]oxyoctadec-9-ene;N,N-dimethylmethanamine
PubChem CID87069349
Molecular FormulaC42H84ClNO2
Molecular Weight670.59 g/mol
Exact Mass669.62
IUPAC Name(Z)-1-[1-chloro-1-[(Z)-octadec-9-enoxy]propan-2-yl]oxyoctadec-9-ene;N,N-dimethylmethanamine
SMILESCCCCCCCC/C=C\CCCCCCCCOC(C)C(Cl)OCCCCCCCC/C=C\CCCCCCCC.CN(C)C
InChIInChI=1S/C39H75ClO2.C3H9N/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-41-38(3)39(40)42-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;1-4(2)3/h18-21,38-39H,4-17,22-37H2,1-3H3;1-3H3/b20-18-,21-19-;
InChIKeyFDTGGRYUGOTFPU-YIQDKWKASA-N
XLogP14.23
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds35
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.59
LogP ≤ 514.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,2-bis(octadec-9-enoxy)propyl-trimethylazanium chloride
CID 173005049
N,N-dimethyl-1-nonoxy-1-[(9Z,12Z)-octadeca-9,12-dienoxy]propan-2-amine
CID 118095597
(E)-1-(1-ethoxyethoxy)heptadec-8-ene
CID 10496409
1-octadec-9-enoxyethane-1,2-diol
CID 173099928
1-(1-chloro-2-methylbutoxy)octane
CID 23124320
1-(1-chloro-2-methylpropoxy)pentane
CID 23124473
(2R)-N,N-dimethyl-2,3-bis[(Z)-octadec-9-enoxy]propan-1-amine
CID 97102276
4-(dimethylamino)-4-[(9Z,12Z)-octadeca-9,12-dienoxy]butan-2-ol
CID 87202784
1-chloroethanol;(Z)-N,N-dimethyloctadec-9-en-1-amine
CID 121437265
2-[(Z)-octadec-9-enoxy]propane-1,3-diol;hydrate
CID 88725993
14-(2-tetradec-9-enoxypropoxy)tetradec-5-ene
CID 123583402
(2R)-2-[(Z)-dodec-8-enoxy]-N,N-dimethyl-2-[(9Z,12Z)-octadeca-9,12-dienoxy]ethanamine
CID 87343629

Frequently Asked Questions

What is the IUPAC name of (Z)-1-[1-chloro-1-[(Z)-octadec-9-enoxy]propan-2-yl]oxyoctadec-9-ene;N,N-dimethylmethanamine?
The IUPAC name of (Z)-1-[1-chloro-1-[(Z)-octadec-9-enoxy]propan-2-yl]oxyoctadec-9-ene;N,N-dimethylmethanamine (CID 87069349) is (Z)-1-[1-chloro-1-[(Z)-octadec-9-enoxy]propan-2-yl]oxyoctadec-9-ene;N,N-dimethylmethanamine.
What is the SMILES notation for (Z)-1-[1-chloro-1-[(Z)-octadec-9-enoxy]propan-2-yl]oxyoctadec-9-ene;N,N-dimethylmethanamine?
The canonical SMILES for (Z)-1-[1-chloro-1-[(Z)-octadec-9-enoxy]propan-2-yl]oxyoctadec-9-ene;N,N-dimethylmethanamine is CCCCCCCC/C=C\CCCCCCCCOC(C)C(Cl)OCCCCCCCC/C=C\CCCCCCCC.CN(C)C.
What is the InChIKey of (Z)-1-[1-chloro-1-[(Z)-octadec-9-enoxy]propan-2-yl]oxyoctadec-9-ene;N,N-dimethylmethanamine?
The InChIKey is FDTGGRYUGOTFPU-YIQDKWKASA-N. The full InChI is InChI=1S/C39H75ClO2.C3H9N/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-41-38(3)39(40)42-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;1-4(2)3/h18-21,38-39H,4-17,22-37H2,1-3H3;1-3H3/b20-18-,21-19-;.
What are the key properties of (Z)-1-[1-chloro-1-[(Z)-octadec-9-enoxy]propan-2-yl]oxyoctadec-9-ene;N,N-dimethylmethanamine?
(Z)-1-[1-chloro-1-[(Z)-octadec-9-enoxy]propan-2-yl]oxyoctadec-9-ene;N,N-dimethylmethanamine has a molecular weight of 670.59 g/mol, XLogP of 14.23, 35 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-[1-chloro-1-[(Z)-octadec-9-enoxy]propan-2-yl]oxyoctadec-9-ene;N,N-dimethylmethanamine is sourced from PubChem (CID 87069349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).