acetic acid;1-butyl-2-undecylidenepiperidine

C22H43NO2 — CID 175874613

IUPACacetic acid;1-butyl-2-undecylidenepiperidine
SMILESCC(=O)O.CCCCCCCCCCC=C1CCCCN1CCCC
InChIInChI=1S/C20H39N.C2H4O2/c1-3-5-7-8-9-10-11-12-13-16-20-17-14-15-19-21(20)18-6-4-2;1-2(3)4/h16H,3-15,17-19H2,1-2H3;1H3,(H,3,4)
InChIKeyCDNDNZPSTOEYLJ-UHFFFAOYSA-N
MW353.59 g/mol
LogP6.78
Rot. Bonds12

About acetic acid;1-butyl-2-undecylidenepiperidine

acetic acid;1-butyl-2-undecylidenepiperidine (PubChem CID 175874613) has the molecular formula C22H43NO2 and a molecular weight of 353.59 g/mol. Its IUPAC name is acetic acid;1-butyl-2-undecylidenepiperidine.

Molecular Properties

Compound Nameacetic acid;1-butyl-2-undecylidenepiperidine
PubChem CID175874613
Molecular FormulaC22H43NO2
Molecular Weight353.59 g/mol
Exact Mass353.33
IUPAC Nameacetic acid;1-butyl-2-undecylidenepiperidine
SMILESCC(=O)O.CCCCCCCCCCC=C1CCCCN1CCCC
InChIInChI=1S/C20H39N.C2H4O2/c1-3-5-7-8-9-10-11-12-13-16-20-17-14-15-19-21(20)18-6-4-2;1-2(3)4/h16H,3-15,17-19H2,1-2H3;1H3,(H,3,4)
InChIKeyCDNDNZPSTOEYLJ-UHFFFAOYSA-N
XLogP6.78
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.59
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-2-hexylidenepyrrolidine;hydrofluoride
CID 175874540
2-heptylidene-1-propylpyrrolidine
CID 175874608
1-[(E)-octadec-9-enyl]azepan-2-one
CID 22476676
methanesulfonic acid;1-methyl-2-octylidenepyrrolidine
CID 175874636
acetic acid;1-dodecylpyrrolidine
CID 175583827
acetic acid;1-nonylpiperidine
CID 175874764
1-dodecylpyrrolidin-2-one
CID 70222371
1-hexylpyrrolidin-2-one
CID 158904818
1-octyl-2-sulfanylideneazocan-4-one
CID 101180232
acetic acid;(E)-tetradec-7-ene
CID 174697247
acetic acid;octadec-1-ene;zinc
CID 175392389
acetic acid;decane
CID 172853582

Frequently Asked Questions

What is the IUPAC name of acetic acid;1-butyl-2-undecylidenepiperidine?
The IUPAC name of acetic acid;1-butyl-2-undecylidenepiperidine (CID 175874613) is acetic acid;1-butyl-2-undecylidenepiperidine.
What is the SMILES notation for acetic acid;1-butyl-2-undecylidenepiperidine?
The canonical SMILES for acetic acid;1-butyl-2-undecylidenepiperidine is CC(=O)O.CCCCCCCCCCC=C1CCCCN1CCCC.
What is the InChIKey of acetic acid;1-butyl-2-undecylidenepiperidine?
The InChIKey is CDNDNZPSTOEYLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H39N.C2H4O2/c1-3-5-7-8-9-10-11-12-13-16-20-17-14-15-19-21(20)18-6-4-2;1-2(3)4/h16H,3-15,17-19H2,1-2H3;1H3,(H,3,4).
What are the key properties of acetic acid;1-butyl-2-undecylidenepiperidine?
acetic acid;1-butyl-2-undecylidenepiperidine has a molecular weight of 353.59 g/mol, XLogP of 6.78, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;1-butyl-2-undecylidenepiperidine is sourced from PubChem (CID 175874613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).