N-hentriacontan-16-yl-7-(3-methoxy-3-methylbutoxy)-2,2,4,4,7-pentamethyloctanamide

C50H101NO3 — CID 123325664

IUPACN-hentriacontan-16-yl-7-(3-methoxy-3-methylbutoxy)-2,2,4,4,7-pentamethyloctanamide
SMILESCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCC)NC(=O)C(C)(C)CC(C)(C)CCC(C)(C)OCCC(C)(C)OC
InChIInChI=1S/C50H101NO3/c1-12-14-16-18-20-22-24-26-28-30-32-34-36-38-45(39-37-35-33-31-29-27-25-23-21-19-17-15-13-2)51-46(52)48(5,6)44-47(3,4)40-41-50(9,10)54-43-42-49(7,8)53-11/h45H,12-44H2,1-11H3,(H,51,52)
InChIKeyDPTCIFWIPKWCCE-UHFFFAOYSA-N
MW764.36 g/mol
LogP16.27
Rot. Bonds40

About N-hentriacontan-16-yl-7-(3-methoxy-3-methylbutoxy)-2,2,4,4,7-pentamethyloctanamide

N-hentriacontan-16-yl-7-(3-methoxy-3-methylbutoxy)-2,2,4,4,7-pentamethyloctanamide (PubChem CID 123325664) has the molecular formula C50H101NO3 and a molecular weight of 764.36 g/mol. Its IUPAC name is N-hentriacontan-16-yl-7-(3-methoxy-3-methylbutoxy)-2,2,4,4,7-pentamethyloctanamide.

Molecular Properties

Compound NameN-hentriacontan-16-yl-7-(3-methoxy-3-methylbutoxy)-2,2,4,4,7-pentamethyloctanamide
PubChem CID123325664
Molecular FormulaC50H101NO3
Molecular Weight764.36 g/mol
Exact Mass763.78
IUPAC NameN-hentriacontan-16-yl-7-(3-methoxy-3-methylbutoxy)-2,2,4,4,7-pentamethyloctanamide
SMILESCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCC)NC(=O)C(C)(C)CC(C)(C)CCC(C)(C)OCCC(C)(C)OC
InChIInChI=1S/C50H101NO3/c1-12-14-16-18-20-22-24-26-28-30-32-34-36-38-45(39-37-35-33-31-29-27-25-23-21-19-17-15-13-2)51-46(52)48(5,6)44-47(3,4)40-41-50(9,10)54-43-42-49(7,8)53-11/h45H,12-44H2,1-11H3,(H,51,52)
InChIKeyDPTCIFWIPKWCCE-UHFFFAOYSA-N
XLogP16.27
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds40
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.36
LogP ≤ 516.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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1-(Octadecanoylamino)propyl 2,2-dimethylhexadecanoate
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Frequently Asked Questions

What is the IUPAC name of N-hentriacontan-16-yl-7-(3-methoxy-3-methylbutoxy)-2,2,4,4,7-pentamethyloctanamide?
The IUPAC name of N-hentriacontan-16-yl-7-(3-methoxy-3-methylbutoxy)-2,2,4,4,7-pentamethyloctanamide (CID 123325664) is N-hentriacontan-16-yl-7-(3-methoxy-3-methylbutoxy)-2,2,4,4,7-pentamethyloctanamide.
What is the SMILES notation for N-hentriacontan-16-yl-7-(3-methoxy-3-methylbutoxy)-2,2,4,4,7-pentamethyloctanamide?
The canonical SMILES for N-hentriacontan-16-yl-7-(3-methoxy-3-methylbutoxy)-2,2,4,4,7-pentamethyloctanamide is CCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCC)NC(=O)C(C)(C)CC(C)(C)CCC(C)(C)OCCC(C)(C)OC.
What is the InChIKey of N-hentriacontan-16-yl-7-(3-methoxy-3-methylbutoxy)-2,2,4,4,7-pentamethyloctanamide?
The InChIKey is DPTCIFWIPKWCCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H101NO3/c1-12-14-16-18-20-22-24-26-28-30-32-34-36-38-45(39-37-35-33-31-29-27-25-23-21-19-17-15-13-2)51-46(52)48(5,6)44-47(3,4)40-41-50(9,10)54-43-42-49(7,8)53-11/h45H,12-44H2,1-11H3,(H,51,52).
What are the key properties of N-hentriacontan-16-yl-7-(3-methoxy-3-methylbutoxy)-2,2,4,4,7-pentamethyloctanamide?
N-hentriacontan-16-yl-7-(3-methoxy-3-methylbutoxy)-2,2,4,4,7-pentamethyloctanamide has a molecular weight of 764.36 g/mol, XLogP of 16.27, 40 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-hentriacontan-16-yl-7-(3-methoxy-3-methylbutoxy)-2,2,4,4,7-pentamethyloctanamide is sourced from PubChem (CID 123325664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).