acetic acid;(Z)-N,N-dimethyloctadec-9-en-1-amine

C22H45NO2 — CID 76967353

IUPACacetic acid;(Z)-N,N-dimethyloctadec-9-en-1-amine
SMILESCC(=O)O.CCCCCCCC/C=C\CCCCCCCCN(C)C
InChIInChI=1S/C20H41N.C2H4O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(2)3;1-2(3)4/h11-12H,4-10,13-20H2,1-3H3;1H3,(H,3,4)/b12-11-;
InChIKeyJEHBDHQRPICJAX-AFEZEDKISA-N
MW355.61 g/mol
LogP6.68
Rot. Bonds16

About acetic acid;(Z)-N,N-dimethyloctadec-9-en-1-amine

acetic acid;(Z)-N,N-dimethyloctadec-9-en-1-amine (PubChem CID 76967353) has the molecular formula C22H45NO2 and a molecular weight of 355.61 g/mol. Its IUPAC name is acetic acid;(Z)-N,N-dimethyloctadec-9-en-1-amine.

Molecular Properties

Compound Nameacetic acid;(Z)-N,N-dimethyloctadec-9-en-1-amine
PubChem CID76967353
Molecular FormulaC22H45NO2
Molecular Weight355.61 g/mol
Exact Mass355.35
IUPAC Nameacetic acid;(Z)-N,N-dimethyloctadec-9-en-1-amine
SMILESCC(=O)O.CCCCCCCC/C=C\CCCCCCCCN(C)C
InChIInChI=1S/C20H41N.C2H4O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(2)3;1-2(3)4/h11-12H,4-10,13-20H2,1-3H3;1H3,(H,3,4)/b12-11-;
InChIKeyJEHBDHQRPICJAX-AFEZEDKISA-N
XLogP6.68
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.61
LogP ≤ 56.68
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of acetic acid;(Z)-N,N-dimethyloctadec-9-en-1-amine?
The IUPAC name of acetic acid;(Z)-N,N-dimethyloctadec-9-en-1-amine (CID 76967353) is acetic acid;(Z)-N,N-dimethyloctadec-9-en-1-amine.
What is the SMILES notation for acetic acid;(Z)-N,N-dimethyloctadec-9-en-1-amine?
The canonical SMILES for acetic acid;(Z)-N,N-dimethyloctadec-9-en-1-amine is CC(=O)O.CCCCCCCC/C=C\CCCCCCCCN(C)C.
What is the InChIKey of acetic acid;(Z)-N,N-dimethyloctadec-9-en-1-amine?
The InChIKey is JEHBDHQRPICJAX-AFEZEDKISA-N. The full InChI is InChI=1S/C20H41N.C2H4O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(2)3;1-2(3)4/h11-12H,4-10,13-20H2,1-3H3;1H3,(H,3,4)/b12-11-;.
What are the key properties of acetic acid;(Z)-N,N-dimethyloctadec-9-en-1-amine?
acetic acid;(Z)-N,N-dimethyloctadec-9-en-1-amine has a molecular weight of 355.61 g/mol, XLogP of 6.68, 16 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;(Z)-N,N-dimethyloctadec-9-en-1-amine is sourced from PubChem (CID 76967353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).