ethane;[2-methyl-2-(2-methylpropoxy)propyl] 2-(octadecanoylamino)acetate

C30H61NO4 — CID 162764315

IUPACethane;[2-methyl-2-(2-methylpropoxy)propyl] 2-(octadecanoylamino)acetate
SMILESCC.CCCCCCCCCCCCCCCCCC(=O)NCC(=O)OCC(C)(C)OCC(C)C
InChIInChI=1S/C28H55NO4.C2H6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26(30)29-22-27(31)32-24-28(4,5)33-23-25(2)3;1-2/h25H,6-24H2,1-5H3,(H,29,30);1-2H3
InChIKeyHMCKQLNZFACZAL-UHFFFAOYSA-N
MW499.82 g/mol
LogP8.38
Rot. Bonds23

About ethane;[2-methyl-2-(2-methylpropoxy)propyl] 2-(octadecanoylamino)acetate

ethane;[2-methyl-2-(2-methylpropoxy)propyl] 2-(octadecanoylamino)acetate (PubChem CID 162764315) has the molecular formula C30H61NO4 and a molecular weight of 499.82 g/mol. Its IUPAC name is ethane;[2-methyl-2-(2-methylpropoxy)propyl] 2-(octadecanoylamino)acetate.

Molecular Properties

Compound Nameethane;[2-methyl-2-(2-methylpropoxy)propyl] 2-(octadecanoylamino)acetate
PubChem CID162764315
Molecular FormulaC30H61NO4
Molecular Weight499.82 g/mol
Exact Mass499.46
IUPAC Nameethane;[2-methyl-2-(2-methylpropoxy)propyl] 2-(octadecanoylamino)acetate
SMILESCC.CCCCCCCCCCCCCCCCCC(=O)NCC(=O)OCC(C)(C)OCC(C)C
InChIInChI=1S/C28H55NO4.C2H6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26(30)29-22-27(31)32-24-28(4,5)33-23-25(2)3;1-2/h25H,6-24H2,1-5H3,(H,29,30);1-2H3
InChIKeyHMCKQLNZFACZAL-UHFFFAOYSA-N
XLogP8.38
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.82
LogP ≤ 58.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

butyl 8-[(2-butoxy-2-oxoethyl)amino]-8-oxooctanoate
CID 6426995
sodium;hydride;methyl 2-(dodecanoylamino)acetate
CID 175291448
ethyl 2-(pentanoylamino)acetate
CID 4279931
2-methylpropyl (E)-octadec-10-enoate
CID 21291237
2,2,4-trimethylpentyl dodecanoate
CID 3018230
ethane;N-(3-methylbutyl)octadecanamide
CID 172601405
N-(3-amino-2,2-dimethyl-3-oxopropyl)hexanamide
CID 141198616
(2,2-dimethyl-3-octanoyloxypropyl) decanoate
CID 22565008
(2,2-dimethyl-3-octanoyloxypropyl) dodecanoate
CID 177419977
(3-heptanoyloxy-2,2-dimethylpropyl) dodecanoate
CID 177474266
(2,2-dimethyl-3-tetradecanoyloxypropyl) tetradecanoate
CID 23049745
(2,2-dimethyl-3-nonanoyloxypropyl) decanoate
CID 123293931

Frequently Asked Questions

What is the IUPAC name of ethane;[2-methyl-2-(2-methylpropoxy)propyl] 2-(octadecanoylamino)acetate?
The IUPAC name of ethane;[2-methyl-2-(2-methylpropoxy)propyl] 2-(octadecanoylamino)acetate (CID 162764315) is ethane;[2-methyl-2-(2-methylpropoxy)propyl] 2-(octadecanoylamino)acetate.
What is the SMILES notation for ethane;[2-methyl-2-(2-methylpropoxy)propyl] 2-(octadecanoylamino)acetate?
The canonical SMILES for ethane;[2-methyl-2-(2-methylpropoxy)propyl] 2-(octadecanoylamino)acetate is CC.CCCCCCCCCCCCCCCCCC(=O)NCC(=O)OCC(C)(C)OCC(C)C.
What is the InChIKey of ethane;[2-methyl-2-(2-methylpropoxy)propyl] 2-(octadecanoylamino)acetate?
The InChIKey is HMCKQLNZFACZAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H55NO4.C2H6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26(30)29-22-27(31)32-24-28(4,5)33-23-25(2)3;1-2/h25H,6-24H2,1-5H3,(H,29,30);1-2H3.
What are the key properties of ethane;[2-methyl-2-(2-methylpropoxy)propyl] 2-(octadecanoylamino)acetate?
ethane;[2-methyl-2-(2-methylpropoxy)propyl] 2-(octadecanoylamino)acetate has a molecular weight of 499.82 g/mol, XLogP of 8.38, 23 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[2-methyl-2-(2-methylpropoxy)propyl] 2-(octadecanoylamino)acetate is sourced from PubChem (CID 162764315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).