N,N-dimethylpentan-1-amine;ethane;10-methyl-18-[(Z)-tridec-2-enoxy]nonadec-18-en-2-one;(Z)-tetradec-3-ene

C56H113NO2 — CID 166149231

IUPACN,N-dimethylpentan-1-amine;ethane;10-methyl-18-[(Z)-tridec-2-enoxy]nonadec-18-en-2-one;(Z)-tetradec-3-ene
SMILESC=C(CCCCCCCC(C)CCCCCCCC(C)=O)OC/C=C\CCCCCCCCCC.CC.CC/C=C\CCCCCCCCCC.CCCCCN(C)C
InChIInChI=1S/C33H62O2.C14H28.C7H17N.C2H6/c1-5-6-7-8-9-10-11-12-13-20-25-30-35-33(4)29-24-19-15-17-22-27-31(2)26-21-16-14-18-23-28-32(3)34;1-3-5-7-9-11-13-14-12-10-8-6-4-2;1-4-5-6-7-8(2)3;1-2/h20,25,31H,4-19,21-24,26-30H2,1-3H3;5,7H,3-4,6,8-14H2,1-2H3;4-7H2,1-3H3;1-2H3/b25-20-;7-5-;;
InChIKeySADNMDXUUBLTLT-SOLBNIKGSA-N
MW832.52 g/mol
LogP19.54
Rot. Bonds42

About N,N-dimethylpentan-1-amine;ethane;10-methyl-18-[(Z)-tridec-2-enoxy]nonadec-18-en-2-one;(Z)-tetradec-3-ene

N,N-dimethylpentan-1-amine;ethane;10-methyl-18-[(Z)-tridec-2-enoxy]nonadec-18-en-2-one;(Z)-tetradec-3-ene (PubChem CID 166149231) has the molecular formula C56H113NO2 and a molecular weight of 832.52 g/mol. Its IUPAC name is N,N-dimethylpentan-1-amine;ethane;10-methyl-18-[(Z)-tridec-2-enoxy]nonadec-18-en-2-one;(Z)-tetradec-3-ene.

Molecular Properties

Compound NameN,N-dimethylpentan-1-amine;ethane;10-methyl-18-[(Z)-tridec-2-enoxy]nonadec-18-en-2-one;(Z)-tetradec-3-ene
PubChem CID166149231
Molecular FormulaC56H113NO2
Molecular Weight832.52 g/mol
Exact Mass831.88
IUPAC NameN,N-dimethylpentan-1-amine;ethane;10-methyl-18-[(Z)-tridec-2-enoxy]nonadec-18-en-2-one;(Z)-tetradec-3-ene
SMILESC=C(CCCCCCCC(C)CCCCCCCC(C)=O)OC/C=C\CCCCCCCCCC.CC.CC/C=C\CCCCCCCCCC.CCCCCN(C)C
InChIInChI=1S/C33H62O2.C14H28.C7H17N.C2H6/c1-5-6-7-8-9-10-11-12-13-20-25-30-35-33(4)29-24-19-15-17-22-27-31(2)26-21-16-14-18-23-28-32(3)34;1-3-5-7-9-11-13-14-12-10-8-6-4-2;1-4-5-6-7-8(2)3;1-2/h20,25,31H,4-19,21-24,26-30H2,1-3H3;5,7H,3-4,6,8-14H2,1-2H3;4-7H2,1-3H3;1-2H3/b25-20-;7-5-;;
InChIKeySADNMDXUUBLTLT-SOLBNIKGSA-N
XLogP19.54
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds42
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500832.52
LogP ≤ 519.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

bis[(Z)-non-2-enyl] 9-[5-(dimethylamino)-2-oxopentyl]heptadecanedioate
CID 118654376
[(Z)-oct-2-enyl] 11-[2-(dimethylamino)ethyl]icosanoate
CID 167102599
[(Z)-tridec-2-enyl] 6-[2-(dimethylamino)ethyl]pentadecanoate
CID 167102584
[(Z)-non-2-enyl] 10-[4-(dimethylamino)butanoyloxy]nonadecanoate
CID 71815262
bis[(Z)-oct-2-enyl] 8-[4-(dimethylamino)butanoyloxy]pentadecanedioate
CID 58069916
(E)-10,15-dimethyltricos-3-ene
CID 173194599
bis[(Z)-non-2-enyl] 9-[3-[3-(dimethylamino)propoxy]-3-oxopropyl]heptadecanedioate
CID 58070013
bis[(Z)-non-3-enyl] 9-[5-(dimethylamino)pentyl]heptadecanedioate
CID 167577890
[(E)-1-acetyloxy-8,12-dimethylnonadec-2-en-5-yl] 4-(dimethylamino)butanoate
CID 88563893
(E)-dotriacont-23-en-2-one
CID 5365248
(Z)-pentacos-16-en-2-one
CID 90307095
(E)-icos-10-en-2-one
CID 137410632

Frequently Asked Questions

What is the IUPAC name of N,N-dimethylpentan-1-amine;ethane;10-methyl-18-[(Z)-tridec-2-enoxy]nonadec-18-en-2-one;(Z)-tetradec-3-ene?
The IUPAC name of N,N-dimethylpentan-1-amine;ethane;10-methyl-18-[(Z)-tridec-2-enoxy]nonadec-18-en-2-one;(Z)-tetradec-3-ene (CID 166149231) is N,N-dimethylpentan-1-amine;ethane;10-methyl-18-[(Z)-tridec-2-enoxy]nonadec-18-en-2-one;(Z)-tetradec-3-ene.
What is the SMILES notation for N,N-dimethylpentan-1-amine;ethane;10-methyl-18-[(Z)-tridec-2-enoxy]nonadec-18-en-2-one;(Z)-tetradec-3-ene?
The canonical SMILES for N,N-dimethylpentan-1-amine;ethane;10-methyl-18-[(Z)-tridec-2-enoxy]nonadec-18-en-2-one;(Z)-tetradec-3-ene is C=C(CCCCCCCC(C)CCCCCCCC(C)=O)OC/C=C\CCCCCCCCCC.CC.CC/C=C\CCCCCCCCCC.CCCCCN(C)C.
What is the InChIKey of N,N-dimethylpentan-1-amine;ethane;10-methyl-18-[(Z)-tridec-2-enoxy]nonadec-18-en-2-one;(Z)-tetradec-3-ene?
The InChIKey is SADNMDXUUBLTLT-SOLBNIKGSA-N. The full InChI is InChI=1S/C33H62O2.C14H28.C7H17N.C2H6/c1-5-6-7-8-9-10-11-12-13-20-25-30-35-33(4)29-24-19-15-17-22-27-31(2)26-21-16-14-18-23-28-32(3)34;1-3-5-7-9-11-13-14-12-10-8-6-4-2;1-4-5-6-7-8(2)3;1-2/h20,25,31H,4-19,21-24,26-30H2,1-3H3;5,7H,3-4,6,8-14H2,1-2H3;4-7H2,1-3H3;1-2H3/b25-20-;7-5-;;.
What are the key properties of N,N-dimethylpentan-1-amine;ethane;10-methyl-18-[(Z)-tridec-2-enoxy]nonadec-18-en-2-one;(Z)-tetradec-3-ene?
N,N-dimethylpentan-1-amine;ethane;10-methyl-18-[(Z)-tridec-2-enoxy]nonadec-18-en-2-one;(Z)-tetradec-3-ene has a molecular weight of 832.52 g/mol, XLogP of 19.54, 42 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethylpentan-1-amine;ethane;10-methyl-18-[(Z)-tridec-2-enoxy]nonadec-18-en-2-one;(Z)-tetradec-3-ene is sourced from PubChem (CID 166149231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).