N-[3,4-di(tetradecoxy)butyl]-2-(3-methoxy-3-methylbutoxy)-2-methylbutanamide

C43H87NO5 — CID 143880295

IUPACN-[3,4-di(tetradecoxy)butyl]-2-(3-methoxy-3-methylbutoxy)-2-methylbutanamide
SMILESCCCCCCCCCCCCCCOCC(CCNC(=O)C(C)(CC)OCCC(C)(C)OC)OCCCCCCCCCCCCCC
InChIInChI=1S/C43H87NO5/c1-8-11-13-15-17-19-21-23-25-27-29-31-36-47-39-40(48-37-32-30-28-26-24-22-20-18-16-14-12-9-2)33-35-44-41(45)43(6,10-3)49-38-34-42(4,5)46-7/h40H,8-39H2,1-7H3,(H,44,45)
InChIKeyQHQBTYXKGMQTSD-UHFFFAOYSA-N
MW698.17 g/mol
LogP12.30
Rot. Bonds39

About N-[3,4-di(tetradecoxy)butyl]-2-(3-methoxy-3-methylbutoxy)-2-methylbutanamide

N-[3,4-di(tetradecoxy)butyl]-2-(3-methoxy-3-methylbutoxy)-2-methylbutanamide (PubChem CID 143880295) has the molecular formula C43H87NO5 and a molecular weight of 698.17 g/mol. Its IUPAC name is N-[3,4-di(tetradecoxy)butyl]-2-(3-methoxy-3-methylbutoxy)-2-methylbutanamide.

Molecular Properties

Compound NameN-[3,4-di(tetradecoxy)butyl]-2-(3-methoxy-3-methylbutoxy)-2-methylbutanamide
PubChem CID143880295
Molecular FormulaC43H87NO5
Molecular Weight698.17 g/mol
Exact Mass697.66
IUPAC NameN-[3,4-di(tetradecoxy)butyl]-2-(3-methoxy-3-methylbutoxy)-2-methylbutanamide
SMILESCCCCCCCCCCCCCCOCC(CCNC(=O)C(C)(CC)OCCC(C)(C)OC)OCCCCCCCCCCCCCC
InChIInChI=1S/C43H87NO5/c1-8-11-13-15-17-19-21-23-25-27-29-31-36-47-39-40(48-37-32-30-28-26-24-22-20-18-16-14-12-9-2)33-35-44-41(45)43(6,10-3)49-38-34-42(4,5)46-7/h40H,8-39H2,1-7H3,(H,44,45)
InChIKeyQHQBTYXKGMQTSD-UHFFFAOYSA-N
XLogP12.30
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds39
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.17
LogP ≤ 512.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(4-decoxy-3-octadecoxybutyl)-2-(3-methoxy-3-methylpentoxy)-2-methylbutanamide
CID 90710821
4-(3-methoxy-3-methylpentoxy)-3-methyl-N-(3-octadecoxy-4-tetradecoxybutyl)pentanamide
CID 91111597
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-(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]ethoxy]-N-(3-octadecoxy-4-tetradecoxybutyl)acetamide
CID 87497700
[(2R)-2,3-di(tetradecoxy)propyl] N-(3-ethoxy-3-methylbutyl)carbamate
CID 167077141
2-octadecoxyhenicosyl [2-(3-methoxy-3-methylbutoxy)-2-methylpropyl]sulfanylformate
CID 135127349
2,3-dioctadecoxypropyl N-[3-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxypropyl]carbamate
CID 138458679
[(2R)-2,3-di(tetradecoxy)propyl] N-[3-(2-methoxypropoxy)-3-methylbutyl]carbamate
CID 135258108
2,3-dioctadecoxypropyl N-[3-(2-methoxypropoxy)-3-methylbutyl]carbamate
CID 134276588
[(3S)-3,4-dioctadecoxybutyl] N-propylcarbamate
CID 126747742
5-(3-methoxy-3-methylbutoxy)-2,2,3,3-tetramethyl-N-(2-octadecoxyhenicosyl)hexanamide
CID 130316255
1-(2-dodecoxydecoxy)dodecane
CID 175347971
1-[(2S)-2-octadecoxypentoxy]octadecane
CID 173435478

Frequently Asked Questions

What is the IUPAC name of N-[3,4-di(tetradecoxy)butyl]-2-(3-methoxy-3-methylbutoxy)-2-methylbutanamide?
The IUPAC name of N-[3,4-di(tetradecoxy)butyl]-2-(3-methoxy-3-methylbutoxy)-2-methylbutanamide (CID 143880295) is N-[3,4-di(tetradecoxy)butyl]-2-(3-methoxy-3-methylbutoxy)-2-methylbutanamide.
What is the SMILES notation for N-[3,4-di(tetradecoxy)butyl]-2-(3-methoxy-3-methylbutoxy)-2-methylbutanamide?
The canonical SMILES for N-[3,4-di(tetradecoxy)butyl]-2-(3-methoxy-3-methylbutoxy)-2-methylbutanamide is CCCCCCCCCCCCCCOCC(CCNC(=O)C(C)(CC)OCCC(C)(C)OC)OCCCCCCCCCCCCCC.
What is the InChIKey of N-[3,4-di(tetradecoxy)butyl]-2-(3-methoxy-3-methylbutoxy)-2-methylbutanamide?
The InChIKey is QHQBTYXKGMQTSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H87NO5/c1-8-11-13-15-17-19-21-23-25-27-29-31-36-47-39-40(48-37-32-30-28-26-24-22-20-18-16-14-12-9-2)33-35-44-41(45)43(6,10-3)49-38-34-42(4,5)46-7/h40H,8-39H2,1-7H3,(H,44,45).
What are the key properties of N-[3,4-di(tetradecoxy)butyl]-2-(3-methoxy-3-methylbutoxy)-2-methylbutanamide?
N-[3,4-di(tetradecoxy)butyl]-2-(3-methoxy-3-methylbutoxy)-2-methylbutanamide has a molecular weight of 698.17 g/mol, XLogP of 12.30, 39 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,4-di(tetradecoxy)butyl]-2-(3-methoxy-3-methylbutoxy)-2-methylbutanamide is sourced from PubChem (CID 143880295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).