acetic acid;1-dodecyl-4-ethylpiperidine

C21H43NO2 — CID 175583863

IUPACacetic acid;1-dodecyl-4-ethylpiperidine
SMILESCC(=O)O.CCCCCCCCCCCCN1CCC(CC)CC1
InChIInChI=1S/C19H39N.C2H4O2/c1-3-5-6-7-8-9-10-11-12-13-16-20-17-14-19(4-2)15-18-20;1-2(3)4/h19H,3-18H2,1-2H3;1H3,(H,3,4)
InChIKeyKFLNLUDWEGIOEX-UHFFFAOYSA-N
MW341.58 g/mol
LogP6.12
Rot. Bonds12

About acetic acid;1-dodecyl-4-ethylpiperidine

acetic acid;1-dodecyl-4-ethylpiperidine (PubChem CID 175583863) has the molecular formula C21H43NO2 and a molecular weight of 341.58 g/mol. Its IUPAC name is acetic acid;1-dodecyl-4-ethylpiperidine.

Molecular Properties

Compound Nameacetic acid;1-dodecyl-4-ethylpiperidine
PubChem CID175583863
Molecular FormulaC21H43NO2
Molecular Weight341.58 g/mol
Exact Mass341.33
IUPAC Nameacetic acid;1-dodecyl-4-ethylpiperidine
SMILESCC(=O)O.CCCCCCCCCCCCN1CCC(CC)CC1
InChIInChI=1S/C19H39N.C2H4O2/c1-3-5-6-7-8-9-10-11-12-13-16-20-17-14-19(4-2)15-18-20;1-2(3)4/h19H,3-18H2,1-2H3;1H3,(H,3,4)
InChIKeyKFLNLUDWEGIOEX-UHFFFAOYSA-N
XLogP6.12
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.58
LogP ≤ 56.12
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

acetic acid;4-ethyl-1-hexylpiperidine
CID 175583898
4-ethyl-1-hexylpiperidine;formonitrile
CID 175874680
acetic acid;1-dodecylpyrrolidine
CID 175583827
1-octylpiperidine-4-carboxylic acid
CID 14745626
1-dodecylpiperidine-4-carboxylic acid
CID 62064821
acetic acid;1-nonylpiperidine
CID 175874764
4-butyl-1-octylpiperidine
CID 171570418
4-ethyl-1-pentylpiperidine;methyl hydrogen carbonate;4-methylmorpholine
CID 174804809
4-(4-ethylpiperidin-1-yl)butan-2-one
CID 20686954
1-octylpiperidin-4-ol
CID 62022103
4-butyl-1-undecylpiperidine;methanesulfonic acid
CID 175583862
4-butyl-1-hexylpiperidine;methanesulfonic acid
CID 175583852

Frequently Asked Questions

What is the IUPAC name of acetic acid;1-dodecyl-4-ethylpiperidine?
The IUPAC name of acetic acid;1-dodecyl-4-ethylpiperidine (CID 175583863) is acetic acid;1-dodecyl-4-ethylpiperidine.
What is the SMILES notation for acetic acid;1-dodecyl-4-ethylpiperidine?
The canonical SMILES for acetic acid;1-dodecyl-4-ethylpiperidine is CC(=O)O.CCCCCCCCCCCCN1CCC(CC)CC1.
What is the InChIKey of acetic acid;1-dodecyl-4-ethylpiperidine?
The InChIKey is KFLNLUDWEGIOEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H39N.C2H4O2/c1-3-5-6-7-8-9-10-11-12-13-16-20-17-14-19(4-2)15-18-20;1-2(3)4/h19H,3-18H2,1-2H3;1H3,(H,3,4).
What are the key properties of acetic acid;1-dodecyl-4-ethylpiperidine?
acetic acid;1-dodecyl-4-ethylpiperidine has a molecular weight of 341.58 g/mol, XLogP of 6.12, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;1-dodecyl-4-ethylpiperidine is sourced from PubChem (CID 175583863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).