methyl 2-(hexadecanoylamino)-3-oxohexadecanoate

C33H63NO4 — CID 102380444

IUPACmethyl 2-(hexadecanoylamino)-3-oxohexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)NC(C(=O)CCCCCCCCCCCCC)C(=O)OC
InChIInChI=1S/C33H63NO4/c1-4-6-8-10-12-14-16-17-19-21-23-25-27-29-31(36)34-32(33(37)38-3)30(35)28-26-24-22-20-18-15-13-11-9-7-5-2/h32H,4-29H2,1-3H3,(H,34,36)
InChIKeyMILPMQFUEHBEPU-UHFFFAOYSA-N
MW537.87 g/mol
LogP9.40
Rot. Bonds29

About methyl 2-(hexadecanoylamino)-3-oxohexadecanoate

methyl 2-(hexadecanoylamino)-3-oxohexadecanoate (PubChem CID 102380444) has the molecular formula C33H63NO4 and a molecular weight of 537.87 g/mol. Its IUPAC name is methyl 2-(hexadecanoylamino)-3-oxohexadecanoate.

Molecular Properties

Compound Namemethyl 2-(hexadecanoylamino)-3-oxohexadecanoate
PubChem CID102380444
Molecular FormulaC33H63NO4
Molecular Weight537.87 g/mol
Exact Mass537.48
IUPAC Namemethyl 2-(hexadecanoylamino)-3-oxohexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)NC(C(=O)CCCCCCCCCCCCC)C(=O)OC
InChIInChI=1S/C33H63NO4/c1-4-6-8-10-12-14-16-17-19-21-23-25-27-29-31(36)34-32(33(37)38-3)30(35)28-26-24-22-20-18-15-13-11-9-7-5-2/h32H,4-29H2,1-3H3,(H,34,36)
InChIKeyMILPMQFUEHBEPU-UHFFFAOYSA-N
XLogP9.40
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds29
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.87
LogP ≤ 59.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

dimethyl (2S)-2-(tridecanoylamino)butanedioate
CID 54435456
dimethyl 2-(hexadecanoylamino)pentanedioate
CID 23539986
methyl (2S)-2-(7-oxododecanoylamino)propanoate
CID 54049046
N-[(2S)-3-oxododecan-2-yl]nonanamide
CID 160686948
methyl 2-methyl-3-oxododecanoate
CID 86063741
methyl 4-methyl-2-(tridecanoylamino)pentanoate
CID 19368983
methyl 2-acetyl-3-oxooctanoate
CID 10976817
methyl 2-fluoro-3-oxododecanoate
CID 141197568
dimethyl 2-dodecanoylbutanedioate
CID 154261053
N-(1-amino-2-methyl-3-oxotetradecyl)dodecanamide
CID 87974020
dimethyl (2R)-2-tetradecanoylbutanedioate
CID 125469743
N-pentan-3-yldocosanamide
CID 123339332

Frequently Asked Questions

What is the IUPAC name of methyl 2-(hexadecanoylamino)-3-oxohexadecanoate?
The IUPAC name of methyl 2-(hexadecanoylamino)-3-oxohexadecanoate (CID 102380444) is methyl 2-(hexadecanoylamino)-3-oxohexadecanoate.
What is the SMILES notation for methyl 2-(hexadecanoylamino)-3-oxohexadecanoate?
The canonical SMILES for methyl 2-(hexadecanoylamino)-3-oxohexadecanoate is CCCCCCCCCCCCCCCC(=O)NC(C(=O)CCCCCCCCCCCCC)C(=O)OC.
What is the InChIKey of methyl 2-(hexadecanoylamino)-3-oxohexadecanoate?
The InChIKey is MILPMQFUEHBEPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H63NO4/c1-4-6-8-10-12-14-16-17-19-21-23-25-27-29-31(36)34-32(33(37)38-3)30(35)28-26-24-22-20-18-15-13-11-9-7-5-2/h32H,4-29H2,1-3H3,(H,34,36).
What are the key properties of methyl 2-(hexadecanoylamino)-3-oxohexadecanoate?
methyl 2-(hexadecanoylamino)-3-oxohexadecanoate has a molecular weight of 537.87 g/mol, XLogP of 9.40, 29 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(hexadecanoylamino)-3-oxohexadecanoate is sourced from PubChem (CID 102380444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).