2-dodecyl-N-[6-(3-methoxy-3-methylbutoxy)-2,2,4,4,6-pentamethylheptyl]tetradecanamide

C44H89NO3 — CID 123414340

IUPAC2-dodecyl-N-[6-(3-methoxy-3-methylbutoxy)-2,2,4,4,6-pentamethylheptyl]tetradecanamide
SMILESCCCCCCCCCCCCC(CCCCCCCCCCCC)C(=O)NCC(C)(C)CC(C)(C)CC(C)(C)OCCC(C)(C)OC
InChIInChI=1S/C44H89NO3/c1-12-14-16-18-20-22-24-26-28-30-32-39(33-31-29-27-25-23-21-19-17-15-13-2)40(46)45-38-42(5,6)36-41(3,4)37-44(9,10)48-35-34-43(7,8)47-11/h39H,12-38H2,1-11H3,(H,45,46)
InChIKeyJNCJTNSFFILNBH-UHFFFAOYSA-N
MW680.20 g/mol
LogP13.78
Rot. Bonds34

About 2-dodecyl-N-[6-(3-methoxy-3-methylbutoxy)-2,2,4,4,6-pentamethylheptyl]tetradecanamide

2-dodecyl-N-[6-(3-methoxy-3-methylbutoxy)-2,2,4,4,6-pentamethylheptyl]tetradecanamide (PubChem CID 123414340) has the molecular formula C44H89NO3 and a molecular weight of 680.20 g/mol. Its IUPAC name is 2-dodecyl-N-[6-(3-methoxy-3-methylbutoxy)-2,2,4,4,6-pentamethylheptyl]tetradecanamide.

Molecular Properties

Compound Name2-dodecyl-N-[6-(3-methoxy-3-methylbutoxy)-2,2,4,4,6-pentamethylheptyl]tetradecanamide
PubChem CID123414340
Molecular FormulaC44H89NO3
Molecular Weight680.20 g/mol
Exact Mass679.68
IUPAC Name2-dodecyl-N-[6-(3-methoxy-3-methylbutoxy)-2,2,4,4,6-pentamethylheptyl]tetradecanamide
SMILESCCCCCCCCCCCCC(CCCCCCCCCCCC)C(=O)NCC(C)(C)CC(C)(C)CC(C)(C)OCCC(C)(C)OC
InChIInChI=1S/C44H89NO3/c1-12-14-16-18-20-22-24-26-28-30-32-39(33-31-29-27-25-23-21-19-17-15-13-2)40(46)45-38-42(5,6)36-41(3,4)37-44(9,10)48-35-34-43(7,8)47-11/h39H,12-38H2,1-11H3,(H,45,46)
InChIKeyJNCJTNSFFILNBH-UHFFFAOYSA-N
XLogP13.78
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds34
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.20
LogP ≤ 513.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-dodecyl-N-[6-(3-methoxy-3-methylbutoxy)-2,2,4,4,6-pentamethylheptyl]tetradecanamide with MolForge

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Related Compounds

2-octadecylsulfanylhenicosyl 6-(3-methoxy-3-methylbutoxy)-2,2,4,4,6-pentamethylheptanoate
CID 123351469
N-(2-dodecyltetradecyl)-2,4-diethyl-6-(3-methoxy-3-methylbutoxy)-2,4,6-trimethylheptanamide
CID 123787342
N'-(2-dodecyltetradecyl)-N-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]butanediamide
CID 123413413
1-[6-(3-methoxy-3-methylbutoxy)-2,4,4,6-tetramethyloctan-2-yl]-3-pentacosan-13-ylurea
CID 123791560
[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl] N-(2-octadecylsulfanylhenicosyl)carbamate
CID 123937474
3,3-dimethyldecan-2-yl N-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]carbamate
CID 166970083
N-octadecyl-2-octylicosanamide
CID 154636535
bis[(Z)-non-2-enyl] 9-[[5-(dimethylamino)-2,2,4,4-tetramethylpentyl]carbamoyl]heptadecanedioate
CID 129253920
N-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]-N',N'-bis(2-octadecoxyethyl)butanediamide
CID 176935640
N-[4-(3-methoxy-3-methylbutoxy)-4-methylpentyl]-N-tetradecyltetradecan-1-amine
CID 167283849
2-octadecoxyhenicosyl [2-(3-methoxy-3-methylbutoxy)-2-methylpropyl]sulfanylformate
CID 135127349
2-ethyl-N-(2-hydroxy-4-methoxy-2-methylbutyl)hexanamide
CID 113245983

Frequently Asked Questions

What is the IUPAC name of 2-dodecyl-N-[6-(3-methoxy-3-methylbutoxy)-2,2,4,4,6-pentamethylheptyl]tetradecanamide?
The IUPAC name of 2-dodecyl-N-[6-(3-methoxy-3-methylbutoxy)-2,2,4,4,6-pentamethylheptyl]tetradecanamide (CID 123414340) is 2-dodecyl-N-[6-(3-methoxy-3-methylbutoxy)-2,2,4,4,6-pentamethylheptyl]tetradecanamide.
What is the SMILES notation for 2-dodecyl-N-[6-(3-methoxy-3-methylbutoxy)-2,2,4,4,6-pentamethylheptyl]tetradecanamide?
The canonical SMILES for 2-dodecyl-N-[6-(3-methoxy-3-methylbutoxy)-2,2,4,4,6-pentamethylheptyl]tetradecanamide is CCCCCCCCCCCCC(CCCCCCCCCCCC)C(=O)NCC(C)(C)CC(C)(C)CC(C)(C)OCCC(C)(C)OC.
What is the InChIKey of 2-dodecyl-N-[6-(3-methoxy-3-methylbutoxy)-2,2,4,4,6-pentamethylheptyl]tetradecanamide?
The InChIKey is JNCJTNSFFILNBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H89NO3/c1-12-14-16-18-20-22-24-26-28-30-32-39(33-31-29-27-25-23-21-19-17-15-13-2)40(46)45-38-42(5,6)36-41(3,4)37-44(9,10)48-35-34-43(7,8)47-11/h39H,12-38H2,1-11H3,(H,45,46).
What are the key properties of 2-dodecyl-N-[6-(3-methoxy-3-methylbutoxy)-2,2,4,4,6-pentamethylheptyl]tetradecanamide?
2-dodecyl-N-[6-(3-methoxy-3-methylbutoxy)-2,2,4,4,6-pentamethylheptyl]tetradecanamide has a molecular weight of 680.20 g/mol, XLogP of 13.78, 34 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dodecyl-N-[6-(3-methoxy-3-methylbutoxy)-2,2,4,4,6-pentamethylheptyl]tetradecanamide is sourced from PubChem (CID 123414340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).