N-[4-(5-hexyl-2,5-dimethyldodec-3-en-2-yl)oxy-2-methylbutan-2-yl]-2-(8-methylpentadecan-8-yloxy)acetamide

C43H85NO3 — CID 167295362

IUPACN-[4-(5-hexyl-2,5-dimethyldodec-3-en-2-yl)oxy-2-methylbutan-2-yl]-2-(8-methylpentadecan-8-yloxy)acetamide
SMILESCCCCCCCC(C)(C=CC(C)(C)OCCC(C)(C)NC(=O)COC(C)(CCCCCCC)CCCCCCC)CCCCCC
InChIInChI=1S/C43H85NO3/c1-11-15-19-23-27-31-42(9,30-26-22-18-14-4)35-34-41(7,8)46-37-36-40(5,6)44-39(45)38-47-43(10,32-28-24-20-16-12-2)33-29-25-21-17-13-3/h34-35H,11-33,36-38H2,1-10H3,(H,44,45)
InChIKeyFDSXKDSGCUKJRT-UHFFFAOYSA-N
MW664.16 g/mol
LogP13.46
Rot. Bonds33

About N-[4-(5-hexyl-2,5-dimethyldodec-3-en-2-yl)oxy-2-methylbutan-2-yl]-2-(8-methylpentadecan-8-yloxy)acetamide

N-[4-(5-hexyl-2,5-dimethyldodec-3-en-2-yl)oxy-2-methylbutan-2-yl]-2-(8-methylpentadecan-8-yloxy)acetamide (PubChem CID 167295362) has the molecular formula C43H85NO3 and a molecular weight of 664.16 g/mol. Its IUPAC name is N-[4-(5-hexyl-2,5-dimethyldodec-3-en-2-yl)oxy-2-methylbutan-2-yl]-2-(8-methylpentadecan-8-yloxy)acetamide.

Molecular Properties

Compound NameN-[4-(5-hexyl-2,5-dimethyldodec-3-en-2-yl)oxy-2-methylbutan-2-yl]-2-(8-methylpentadecan-8-yloxy)acetamide
PubChem CID167295362
Molecular FormulaC43H85NO3
Molecular Weight664.16 g/mol
Exact Mass663.65
IUPAC NameN-[4-(5-hexyl-2,5-dimethyldodec-3-en-2-yl)oxy-2-methylbutan-2-yl]-2-(8-methylpentadecan-8-yloxy)acetamide
SMILESCCCCCCCC(C)(C=CC(C)(C)OCCC(C)(C)NC(=O)COC(C)(CCCCCCC)CCCCCCC)CCCCCC
InChIInChI=1S/C43H85NO3/c1-11-15-19-23-27-31-42(9,30-26-22-18-14-4)35-34-41(7,8)46-37-36-40(5,6)44-39(45)38-47-43(10,32-28-24-20-16-12-2)33-29-25-21-17-13-3/h34-35H,11-33,36-38H2,1-10H3,(H,44,45)
InChIKeyFDSXKDSGCUKJRT-UHFFFAOYSA-N
XLogP13.46
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds33
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.16
LogP ≤ 513.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(4-butoxy-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]-2-(3-butoxy-3-methylbutoxy)acetamide
CID 143784438
N-[2-amino-2,4,4-trimethyl-5-[[2-(6-methyldodecan-6-yloxy)acetyl]amino]pentyl]-2-(5-methylnonan-5-yloxy)acetamide
CID 170265457
9-heptoxy-9-methylhenicosane
CID 91127088
azane;[3-methyl-3-(pentanoylamino)butyl] acetate
CID 88780374
N-hexyl-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 112605068
5-methyl-5-[3-methyl-3-(methylamino)butoxy]nonan-2-one
CID 123202958
2-(diethylamino)-N-(2-methylnonan-2-yl)acetamide;hydrochloride
CID 138396996
N-(2,2-dimethylheptyl)-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 112605551
N-(1-hydroxy-2-methylpropan-2-yl)dodecanamide
CID 13410459
N-(2-methylundecan-2-yl)-2-piperidin-1-ylacetamide;hydrochloride
CID 3066165
6-amino-N-[2-methyl-4-(2,3,3-trimethylbutan-2-yloxy)butan-2-yl]hexanamide
CID 167239667
N-[4-(4-iodo-2,4-dimethylpentan-2-yl)oxy-2-methylbutan-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 170276011

Frequently Asked Questions

What is the IUPAC name of N-[4-(5-hexyl-2,5-dimethyldodec-3-en-2-yl)oxy-2-methylbutan-2-yl]-2-(8-methylpentadecan-8-yloxy)acetamide?
The IUPAC name of N-[4-(5-hexyl-2,5-dimethyldodec-3-en-2-yl)oxy-2-methylbutan-2-yl]-2-(8-methylpentadecan-8-yloxy)acetamide (CID 167295362) is N-[4-(5-hexyl-2,5-dimethyldodec-3-en-2-yl)oxy-2-methylbutan-2-yl]-2-(8-methylpentadecan-8-yloxy)acetamide.
What is the SMILES notation for N-[4-(5-hexyl-2,5-dimethyldodec-3-en-2-yl)oxy-2-methylbutan-2-yl]-2-(8-methylpentadecan-8-yloxy)acetamide?
The canonical SMILES for N-[4-(5-hexyl-2,5-dimethyldodec-3-en-2-yl)oxy-2-methylbutan-2-yl]-2-(8-methylpentadecan-8-yloxy)acetamide is CCCCCCCC(C)(C=CC(C)(C)OCCC(C)(C)NC(=O)COC(C)(CCCCCCC)CCCCCCC)CCCCCC.
What is the InChIKey of N-[4-(5-hexyl-2,5-dimethyldodec-3-en-2-yl)oxy-2-methylbutan-2-yl]-2-(8-methylpentadecan-8-yloxy)acetamide?
The InChIKey is FDSXKDSGCUKJRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H85NO3/c1-11-15-19-23-27-31-42(9,30-26-22-18-14-4)35-34-41(7,8)46-37-36-40(5,6)44-39(45)38-47-43(10,32-28-24-20-16-12-2)33-29-25-21-17-13-3/h34-35H,11-33,36-38H2,1-10H3,(H,44,45).
What are the key properties of N-[4-(5-hexyl-2,5-dimethyldodec-3-en-2-yl)oxy-2-methylbutan-2-yl]-2-(8-methylpentadecan-8-yloxy)acetamide?
N-[4-(5-hexyl-2,5-dimethyldodec-3-en-2-yl)oxy-2-methylbutan-2-yl]-2-(8-methylpentadecan-8-yloxy)acetamide has a molecular weight of 664.16 g/mol, XLogP of 13.46, 33 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(5-hexyl-2,5-dimethyldodec-3-en-2-yl)oxy-2-methylbutan-2-yl]-2-(8-methylpentadecan-8-yloxy)acetamide is sourced from PubChem (CID 167295362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).