3-(2-methoxyethoxy)propyl N-(2-pentadecylheptadecyl)carbamate

C39H79NO4 — CID 118244341

IUPAC3-(2-methoxyethoxy)propyl N-(2-pentadecylheptadecyl)carbamate
SMILESCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCC)CNC(=O)OCCCOCCOC
InChIInChI=1S/C39H79NO4/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-31-38(37-40-39(41)44-34-30-33-43-36-35-42-3)32-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h38H,4-37H2,1-3H3,(H,40,41)
InChIKeyQXENRYRMOJDOPP-UHFFFAOYSA-N
MW626.06 g/mol
LogP12.34
Rot. Bonds37

About 3-(2-methoxyethoxy)propyl N-(2-pentadecylheptadecyl)carbamate

3-(2-methoxyethoxy)propyl N-(2-pentadecylheptadecyl)carbamate (PubChem CID 118244341) has the molecular formula C39H79NO4 and a molecular weight of 626.06 g/mol. Its IUPAC name is 3-(2-methoxyethoxy)propyl N-(2-pentadecylheptadecyl)carbamate.

Molecular Properties

Compound Name3-(2-methoxyethoxy)propyl N-(2-pentadecylheptadecyl)carbamate
PubChem CID118244341
Molecular FormulaC39H79NO4
Molecular Weight626.06 g/mol
Exact Mass625.60
IUPAC Name3-(2-methoxyethoxy)propyl N-(2-pentadecylheptadecyl)carbamate
SMILESCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCC)CNC(=O)OCCCOCCOC
InChIInChI=1S/C39H79NO4/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-31-38(37-40-39(41)44-34-30-33-43-36-35-42-3)32-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h38H,4-37H2,1-3H3,(H,40,41)
InChIKeyQXENRYRMOJDOPP-UHFFFAOYSA-N
XLogP12.34
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds37
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.06
LogP ≤ 512.34
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

1-[3-(2-methoxyethoxy)propyl]-3-(2-pentadecylheptadecyl)urea
CID 118244342
3-octyltridecyl 2-[2-(3-methoxypropoxy)ethoxy]acetate
CID 155411298
[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]-2-tetradecanoyloxypropyl] tetradecanoate
CID 172548606
3-(methylamino)propyl N-[(11Z,14Z)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienyl]carbamate
CID 130350648
decyl 2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]octanoate
CID 174785591
3-(dimethylamino)propyl N-[(11Z,14Z)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienyl]carbamate;molecular hydrogen
CID 143992108
3-[2-(2-methoxyethoxy)ethoxy]propyl N-methylcarbamate
CID 177295921
2-hexyldecyl 4-[2-(2-dodecoxyethoxy)ethoxy]butanoate
CID 121469457
2-hexyldecyl 4-[2-(2-octoxyethoxy)ethoxy]butanoate
CID 121470321
bis[2-(2-methoxyethoxy)ethyl] 2-pentylpropanedioate
CID 101278893
1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]heptane
CID 44593867
1-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]tetradecane
CID 102000806

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyethoxy)propyl N-(2-pentadecylheptadecyl)carbamate?
The IUPAC name of 3-(2-methoxyethoxy)propyl N-(2-pentadecylheptadecyl)carbamate (CID 118244341) is 3-(2-methoxyethoxy)propyl N-(2-pentadecylheptadecyl)carbamate.
What is the SMILES notation for 3-(2-methoxyethoxy)propyl N-(2-pentadecylheptadecyl)carbamate?
The canonical SMILES for 3-(2-methoxyethoxy)propyl N-(2-pentadecylheptadecyl)carbamate is CCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCC)CNC(=O)OCCCOCCOC.
What is the InChIKey of 3-(2-methoxyethoxy)propyl N-(2-pentadecylheptadecyl)carbamate?
The InChIKey is QXENRYRMOJDOPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H79NO4/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-31-38(37-40-39(41)44-34-30-33-43-36-35-42-3)32-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h38H,4-37H2,1-3H3,(H,40,41).
What are the key properties of 3-(2-methoxyethoxy)propyl N-(2-pentadecylheptadecyl)carbamate?
3-(2-methoxyethoxy)propyl N-(2-pentadecylheptadecyl)carbamate has a molecular weight of 626.06 g/mol, XLogP of 12.34, 37 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyethoxy)propyl N-(2-pentadecylheptadecyl)carbamate is sourced from PubChem (CID 118244341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).