1,1-diaminoethyl octadecanoate

C20H42N2O2 — CID 18692830

IUPAC1,1-diaminoethyl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC(C)(N)N
InChIInChI=1S/C20H42N2O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(23)24-20(2,21)22/h3-18,21-22H2,1-2H3
InChIKeyIWAUKNPARBPMRQ-UHFFFAOYSA-N
MW342.57 g/mol
LogP5.38
Rot. Bonds17

About 1,1-diaminoethyl octadecanoate

1,1-diaminoethyl octadecanoate (PubChem CID 18692830) has the molecular formula C20H42N2O2 and a molecular weight of 342.57 g/mol. Its IUPAC name is 1,1-diaminoethyl octadecanoate.

Molecular Properties

Compound Name1,1-diaminoethyl octadecanoate
PubChem CID18692830
Molecular FormulaC20H42N2O2
Molecular Weight342.57 g/mol
Exact Mass342.32
IUPAC Name1,1-diaminoethyl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC(C)(N)N
InChIInChI=1S/C20H42N2O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(23)24-20(2,21)22/h3-18,21-22H2,1-2H3
InChIKeyIWAUKNPARBPMRQ-UHFFFAOYSA-N
XLogP5.38
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.57
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

potassium;2-aminopropan-2-yl tetradecanoate;hydride
CID 173096549
tert-butyl octacosanoate
CID 174872722
tert-butyl decanoate;hydrochloride
CID 172828660
tert-butyl decanoate;hydrobromide
CID 172791977
butane;tert-butyl nonanoate
CID 175191905
tert-butyl dodecanoate;hydrate
CID 159574999
2-fluoropropan-2-yl hexadecanoate
CID 175252629
2-dodecanoyloxypropane-2-sulfonic acid
CID 141350356
9-methylnonadecan-9-yl octadecanoate
CID 87086259
tert-butyl heptanoate;dimethylphosphane
CID 175245603
tert-butyl 6-oxotetradecanoate
CID 134901927
tert-butyl octanoate;oxalic acid
CID 175523196

Frequently Asked Questions

What is the IUPAC name of 1,1-diaminoethyl octadecanoate?
The IUPAC name of 1,1-diaminoethyl octadecanoate (CID 18692830) is 1,1-diaminoethyl octadecanoate.
What is the SMILES notation for 1,1-diaminoethyl octadecanoate?
The canonical SMILES for 1,1-diaminoethyl octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OC(C)(N)N.
What is the InChIKey of 1,1-diaminoethyl octadecanoate?
The InChIKey is IWAUKNPARBPMRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H42N2O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(23)24-20(2,21)22/h3-18,21-22H2,1-2H3.
What are the key properties of 1,1-diaminoethyl octadecanoate?
1,1-diaminoethyl octadecanoate has a molecular weight of 342.57 g/mol, XLogP of 5.38, 17 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diaminoethyl octadecanoate is sourced from PubChem (CID 18692830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).