nonan-3-yl 7-acetamidoheptanoate

C18H35NO3 — CID 154056930

IUPACnonan-3-yl 7-acetamidoheptanoate
SMILESCCCCCCC(CC)OC(=O)CCCCCCNC(C)=O
InChIInChI=1S/C18H35NO3/c1-4-6-7-10-13-17(5-2)22-18(21)14-11-8-9-12-15-19-16(3)20/h17H,4-15H2,1-3H3,(H,19,20)
InChIKeyROQQKMINCDDNEG-UHFFFAOYSA-N
MW313.48 g/mol
LogP4.37
Rot. Bonds14

About nonan-3-yl 7-acetamidoheptanoate

nonan-3-yl 7-acetamidoheptanoate (PubChem CID 154056930) has the molecular formula C18H35NO3 and a molecular weight of 313.48 g/mol. Its IUPAC name is nonan-3-yl 7-acetamidoheptanoate.

Molecular Properties

Compound Namenonan-3-yl 7-acetamidoheptanoate
PubChem CID154056930
Molecular FormulaC18H35NO3
Molecular Weight313.48 g/mol
Exact Mass313.26
IUPAC Namenonan-3-yl 7-acetamidoheptanoate
SMILESCCCCCCC(CC)OC(=O)CCCCCCNC(C)=O
InChIInChI=1S/C18H35NO3/c1-4-6-7-10-13-17(5-2)22-18(21)14-11-8-9-12-15-19-16(3)20/h17H,4-15H2,1-3H3,(H,19,20)
InChIKeyROQQKMINCDDNEG-UHFFFAOYSA-N
XLogP4.37
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.48
LogP ≤ 54.37
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

octan-3-yl octanoate
CID 22035452
tetradecan-3-yl heptanoate
CID 146681550
octan-3-yl tetracosanoate
CID 87222171
undecan-3-yl nonanoate
CID 140749833
dodecan-3-yl pentadecanoate
CID 54131907
diheptan-3-yl nonanedioate
CID 91752130
7-oxo-7-undecan-3-yloxyheptanoic acid
CID 164591298
[(3S)-octan-3-yl] 16-methylheptadecanoate
CID 124579030
12-heptadecanoyloxytetradecanoic acid
CID 133049066
6-nonan-3-yloxy-6-oxohexanoic acid
CID 88691174
13-tetradecanoyloxypentadecanoic acid
CID 133048378
15-octadecanoyloxyheptadecanoic acid
CID 133049342

Frequently Asked Questions

What is the IUPAC name of nonan-3-yl 7-acetamidoheptanoate?
The IUPAC name of nonan-3-yl 7-acetamidoheptanoate (CID 154056930) is nonan-3-yl 7-acetamidoheptanoate.
What is the SMILES notation for nonan-3-yl 7-acetamidoheptanoate?
The canonical SMILES for nonan-3-yl 7-acetamidoheptanoate is CCCCCCC(CC)OC(=O)CCCCCCNC(C)=O.
What is the InChIKey of nonan-3-yl 7-acetamidoheptanoate?
The InChIKey is ROQQKMINCDDNEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35NO3/c1-4-6-7-10-13-17(5-2)22-18(21)14-11-8-9-12-15-19-16(3)20/h17H,4-15H2,1-3H3,(H,19,20).
What are the key properties of nonan-3-yl 7-acetamidoheptanoate?
nonan-3-yl 7-acetamidoheptanoate has a molecular weight of 313.48 g/mol, XLogP of 4.37, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for nonan-3-yl 7-acetamidoheptanoate is sourced from PubChem (CID 154056930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).