methyl 2-[dodecyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]acetate

C33H63NO2 — CID 129286370

IUPACmethyl 2-[dodecyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]acetate
SMILESCCCCC/C=C\C/C=C\CCCCCCCCN(CCCCCCCCCCCC)CC(=O)OC
InChIInChI=1S/C33H63NO2/c1-4-6-8-10-12-14-16-17-18-19-20-21-23-25-27-29-31-34(32-33(35)36-3)30-28-26-24-22-15-13-11-9-7-5-2/h12,14,17-18H,4-11,13,15-16,19-32H2,1-3H3/b14-12-,18-17-
InChIKeyNHXSRRHSEKQFBF-XZXDJJJYSA-N
MW505.87 g/mol
LogP10.20
Rot. Bonds28

About methyl 2-[dodecyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]acetate

methyl 2-[dodecyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]acetate (PubChem CID 129286370) has the molecular formula C33H63NO2 and a molecular weight of 505.87 g/mol. Its IUPAC name is methyl 2-[dodecyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[dodecyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]acetate
PubChem CID129286370
Molecular FormulaC33H63NO2
Molecular Weight505.87 g/mol
Exact Mass505.49
IUPAC Namemethyl 2-[dodecyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]acetate
SMILESCCCCC/C=C\C/C=C\CCCCCCCCN(CCCCCCCCCCCC)CC(=O)OC
InChIInChI=1S/C33H63NO2/c1-4-6-8-10-12-14-16-17-18-19-20-21-23-25-27-29-31-34(32-33(35)36-3)30-28-26-24-22-15-13-11-9-7-5-2/h12,14,17-18H,4-11,13,15-16,19-32H2,1-3H3/b14-12-,18-17-
InChIKeyNHXSRRHSEKQFBF-XZXDJJJYSA-N
XLogP10.20
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds28
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.87
LogP ≤ 510.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 methyl 2-[dodecyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]acetate?
The IUPAC name of methyl 2-[dodecyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]acetate (CID 129286370) is methyl 2-[dodecyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]acetate.
What is the SMILES notation for methyl 2-[dodecyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]acetate?
The canonical SMILES for methyl 2-[dodecyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]acetate is CCCCC/C=C\C/C=C\CCCCCCCCN(CCCCCCCCCCCC)CC(=O)OC.
What is the InChIKey of methyl 2-[dodecyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]acetate?
The InChIKey is NHXSRRHSEKQFBF-XZXDJJJYSA-N. The full InChI is InChI=1S/C33H63NO2/c1-4-6-8-10-12-14-16-17-18-19-20-21-23-25-27-29-31-34(32-33(35)36-3)30-28-26-24-22-15-13-11-9-7-5-2/h12,14,17-18H,4-11,13,15-16,19-32H2,1-3H3/b14-12-,18-17-.
What are the key properties of methyl 2-[dodecyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]acetate?
methyl 2-[dodecyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]acetate has a molecular weight of 505.87 g/mol, XLogP of 10.20, 28 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[dodecyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]acetate is sourced from PubChem (CID 129286370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).