6-acetamidohexyl methyl propan-2-yl phosphate;ethane;molecular hydrogen

C14H34NO5P — CID 168888477

IUPAC6-acetamidohexyl methyl propan-2-yl phosphate;ethane;molecular hydrogen
SMILESCC.COP(=O)(OCCCCCCNC(C)=O)OC(C)C.[H][H]
InChIInChI=1S/C12H26NO5P.C2H6.H2/c1-11(2)18-19(15,16-4)17-10-8-6-5-7-9-13-12(3)14;1-2;/h11H,5-10H2,1-4H3,(H,13,14);1-2H3;1H
InChIKeyBITYONJMOSTJRC-UHFFFAOYSA-N
MW327.40 g/mol
LogP4.15
Rot. Bonds11

About 6-acetamidohexyl methyl propan-2-yl phosphate;ethane;molecular hydrogen

6-acetamidohexyl methyl propan-2-yl phosphate;ethane;molecular hydrogen (PubChem CID 168888477) has the molecular formula C14H34NO5P and a molecular weight of 327.40 g/mol. Its IUPAC name is 6-acetamidohexyl methyl propan-2-yl phosphate;ethane;molecular hydrogen.

Molecular Properties

Compound Name6-acetamidohexyl methyl propan-2-yl phosphate;ethane;molecular hydrogen
PubChem CID168888477
Molecular FormulaC14H34NO5P
Molecular Weight327.40 g/mol
Exact Mass327.22
IUPAC Name6-acetamidohexyl methyl propan-2-yl phosphate;ethane;molecular hydrogen
SMILESCC.COP(=O)(OCCCCCCNC(C)=O)OC(C)C.[H][H]
InChIInChI=1S/C12H26NO5P.C2H6.H2/c1-11(2)18-19(15,16-4)17-10-8-6-5-7-9-13-12(3)14;1-2;/h11H,5-10H2,1-4H3,(H,13,14);1-2H3;1H
InChIKeyBITYONJMOSTJRC-UHFFFAOYSA-N
XLogP4.15
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.40
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[6-[methoxy(propan-2-yloxy)phosphinothioyl]oxyhexyl]-2-methylpropanamide;molecular hydrogen
CID 156747547
ethane;N-(6-methylheptyl)acetamide;molecular hydrogen
CID 145404699
N-(4-propan-2-yloxybutyl)acetamide;N-(2-propan-2-yloxyethyl)acetamide;N-(3-propan-2-yloxypropyl)acetamide
CID 158348499
1,3-diacetamidopropan-2-yl 2-(2-dimethoxyphosphoryloxyethoxy)ethyl methyl phosphate
CID 23399697
2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethyl methoxy methyl phosphate;ethane
CID 156747378
N-[4-(3-methoxypropoxy)butyl]acetamide
CID 134356384
N-[4-(2-methoxyethylcarbamoylamino)butyl]acetamide
CID 110415978
ethane;N-[3-(2-methoxyethoxy)propyl]acetamide
CID 177221846
N-hexadecyl-6-[hydroxy(propan-2-yloxy)phosphinothioyl]oxyhexanamide
CID 177289166
1,3-dimethoxypropane;ethane;N-(2-methylpropyl)acetamide;molecular hydrogen
CID 169251341
N-[5-[2-(5-acetamidopentoxy)ethoxy]pentyl]-2-propan-2-yloxyacetamide
CID 142616275
N-[5-(5-acetamidopentoxy)pentyl]-2-methoxyacetamide;ethane
CID 163400462

Frequently Asked Questions

What is the IUPAC name of 6-acetamidohexyl methyl propan-2-yl phosphate;ethane;molecular hydrogen?
The IUPAC name of 6-acetamidohexyl methyl propan-2-yl phosphate;ethane;molecular hydrogen (CID 168888477) is 6-acetamidohexyl methyl propan-2-yl phosphate;ethane;molecular hydrogen.
What is the SMILES notation for 6-acetamidohexyl methyl propan-2-yl phosphate;ethane;molecular hydrogen?
The canonical SMILES for 6-acetamidohexyl methyl propan-2-yl phosphate;ethane;molecular hydrogen is CC.COP(=O)(OCCCCCCNC(C)=O)OC(C)C.[H][H].
What is the InChIKey of 6-acetamidohexyl methyl propan-2-yl phosphate;ethane;molecular hydrogen?
The InChIKey is BITYONJMOSTJRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26NO5P.C2H6.H2/c1-11(2)18-19(15,16-4)17-10-8-6-5-7-9-13-12(3)14;1-2;/h11H,5-10H2,1-4H3,(H,13,14);1-2H3;1H.
What are the key properties of 6-acetamidohexyl methyl propan-2-yl phosphate;ethane;molecular hydrogen?
6-acetamidohexyl methyl propan-2-yl phosphate;ethane;molecular hydrogen has a molecular weight of 327.40 g/mol, XLogP of 4.15, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetamidohexyl methyl propan-2-yl phosphate;ethane;molecular hydrogen is sourced from PubChem (CID 168888477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).