(hexanoylamino)methyl acetate

C9H17NO3 — CID 20979306

IUPAC(hexanoylamino)methyl acetate
SMILESCCCCCC(=O)NCOC(C)=O
InChIInChI=1S/C9H17NO3/c1-3-4-5-6-9(12)10-7-13-8(2)11/h3-7H2,1-2H3,(H,10,12)
InChIKeyABPVOHVDLFZIRT-UHFFFAOYSA-N
MW187.24 g/mol
LogP1.20
Rot. Bonds6

About (hexanoylamino)methyl acetate

(hexanoylamino)methyl acetate (PubChem CID 20979306) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is (hexanoylamino)methyl acetate.

Molecular Properties

Compound Name(hexanoylamino)methyl acetate
PubChem CID20979306
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Name(hexanoylamino)methyl acetate
SMILESCCCCCC(=O)NCOC(C)=O
InChIInChI=1S/C9H17NO3/c1-3-4-5-6-9(12)10-7-13-8(2)11/h3-7H2,1-2H3,(H,10,12)
InChIKeyABPVOHVDLFZIRT-UHFFFAOYSA-N
XLogP1.20
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-(methoxymethyl)hexadecanamide
CID 59805196
N-ethylhexadecanamide
CID 18377756
N-[2-(heptadecanoylamino)ethyl]heptadecanamide
CID 22065407
N-ethyltridecanamide
CID 23297417
N-[(octadecanoylamino)methyl]tetracosanamide
CID 123600092
N-[8-(heptanoylamino)octyl]heptanamide
CID 3252783
N-octadecyloctanamide
CID 5161729
N-[4-(heptanoylamino)butyl]heptanamide
CID 3363703
N-(hydroxymethyl)henicosanamide
CID 102116485
N-dodecylhexanamide
CID 3362981
N,N'-dihexadecyldecanediamide
CID 17080069
N-[8-(dodecanoylamino)octyl]dodecanamide
CID 3273664

Frequently Asked Questions

What is the IUPAC name of (hexanoylamino)methyl acetate?
The IUPAC name of (hexanoylamino)methyl acetate (CID 20979306) is (hexanoylamino)methyl acetate.
What is the SMILES notation for (hexanoylamino)methyl acetate?
The canonical SMILES for (hexanoylamino)methyl acetate is CCCCCC(=O)NCOC(C)=O.
What is the InChIKey of (hexanoylamino)methyl acetate?
The InChIKey is ABPVOHVDLFZIRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3/c1-3-4-5-6-9(12)10-7-13-8(2)11/h3-7H2,1-2H3,(H,10,12).
What are the key properties of (hexanoylamino)methyl acetate?
(hexanoylamino)methyl acetate has a molecular weight of 187.24 g/mol, XLogP of 1.20, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (hexanoylamino)methyl acetate is sourced from PubChem (CID 20979306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).