nonanoic acid;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine

C18H34N2O2 — CID 173166418

IUPACnonanoic acid;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine
SMILESC1CCC2=NCCCN2CC1.CCCCCCCCC(=O)O
InChIInChI=1S/C9H16N2.C9H18O2/c1-2-5-9-10-6-4-8-11(9)7-3-1;1-2-3-4-5-6-7-8-9(10)11/h1-8H2;2-8H2,1H3,(H,10,11)
InChIKeyOKLOZNREIMEBDF-UHFFFAOYSA-N
MW310.48 g/mol
LogP4.49
Rot. Bonds7

About nonanoic acid;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine

nonanoic acid;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine (PubChem CID 173166418) has the molecular formula C18H34N2O2 and a molecular weight of 310.48 g/mol. Its IUPAC name is nonanoic acid;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine.

Molecular Properties

Compound Namenonanoic acid;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine
PubChem CID173166418
Molecular FormulaC18H34N2O2
Molecular Weight310.48 g/mol
Exact Mass310.26
IUPAC Namenonanoic acid;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine
SMILESC1CCC2=NCCCN2CC1.CCCCCCCCC(=O)O
InChIInChI=1S/C9H16N2.C9H18O2/c1-2-5-9-10-6-4-8-11(9)7-3-1;1-2-3-4-5-6-7-8-9(10)11/h1-8H2;2-8H2,1H3,(H,10,11)
InChIKeyOKLOZNREIMEBDF-UHFFFAOYSA-N
XLogP4.49
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.48
LogP ≤ 54.49
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

hexanoic acid;3,4,5,6-tetrahydro-2H-azepin-7-amine
CID 142225117
carbonic acid;icosanoic acid
CID 160543852
cyclobutanone;undecanoic acid
CID 53445946
2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidine
CID 157342676
decanoic acid;propanoic acid
CID 87792095
henicosane;tricosanoic acid
CID 175935357
decanoic acid;tetradecanoic acid
CID 87611521
CID 131882435
CID 131882435
pentacosanoic acid
CID 10468
decanoic acid;dodecanoic acid;hexadecanoic acid;octanoic acid;tetradecanoic acid
CID 159524024
decanoic acid;bis(dodecanoic acid)
CID 88765096
bis(hexanedioic acid);bis(tridecane)
CID 173306988

Frequently Asked Questions

What is the IUPAC name of nonanoic acid;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine?
The IUPAC name of nonanoic acid;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine (CID 173166418) is nonanoic acid;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine.
What is the SMILES notation for nonanoic acid;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine?
The canonical SMILES for nonanoic acid;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine is C1CCC2=NCCCN2CC1.CCCCCCCCC(=O)O.
What is the InChIKey of nonanoic acid;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine?
The InChIKey is OKLOZNREIMEBDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2.C9H18O2/c1-2-5-9-10-6-4-8-11(9)7-3-1;1-2-3-4-5-6-7-8-9(10)11/h1-8H2;2-8H2,1H3,(H,10,11).
What are the key properties of nonanoic acid;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine?
nonanoic acid;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine has a molecular weight of 310.48 g/mol, XLogP of 4.49, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for nonanoic acid;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine is sourced from PubChem (CID 173166418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).