6-(1-aminobutyl)-4-heptoxypyran-2-one

C16H27NO3 — CID 154956435

IUPAC6-(1-aminobutyl)-4-heptoxypyran-2-one
SMILESCCCCCCCOc1cc(C(N)CCC)oc(=O)c1
InChIInChI=1S/C16H27NO3/c1-3-5-6-7-8-10-19-13-11-15(14(17)9-4-2)20-16(18)12-13/h11-12,14H,3-10,17H2,1-2H3
InChIKeyRHHNZQWLXOAXCH-UHFFFAOYSA-N
MW281.40 g/mol
LogP3.79
Rot. Bonds10

About 6-(1-aminobutyl)-4-heptoxypyran-2-one

6-(1-aminobutyl)-4-heptoxypyran-2-one (PubChem CID 154956435) has the molecular formula C16H27NO3 and a molecular weight of 281.40 g/mol. Its IUPAC name is 6-(1-aminobutyl)-4-heptoxypyran-2-one.

Molecular Properties

Compound Name6-(1-aminobutyl)-4-heptoxypyran-2-one
PubChem CID154956435
Molecular FormulaC16H27NO3
Molecular Weight281.40 g/mol
Exact Mass281.20
IUPAC Name6-(1-aminobutyl)-4-heptoxypyran-2-one
SMILESCCCCCCCOc1cc(C(N)CCC)oc(=O)c1
InChIInChI=1S/C16H27NO3/c1-3-5-6-7-8-10-19-13-11-15(14(17)9-4-2)20-16(18)12-13/h11-12,14H,3-10,17H2,1-2H3
InChIKeyRHHNZQWLXOAXCH-UHFFFAOYSA-N
XLogP3.79
TPSA65.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-dodecoxy-6-methylpyran-2-one
CID 122182825
6-methyl-4-[10-(2-methyl-6-oxopyran-4-yl)oxydecoxy]pyran-2-one
CID 4591724
6-decoxy-4-methylchromen-2-one
CID 3818631
(1S)-1-(4-octoxyphenyl)propan-1-amine
CID 78944099
1,4-di(pentacontoxy)benzene
CID 88721659
1,4-di(tetradecoxy)benzene
CID 57023723
5-hexoxy-2-benzofuran-1,3-dione
CID 88840475
6-(1,2-dihydroxyheptyl)-4-methoxypyran-2-one
CID 163065174
3-amino-3-(4-decoxyphenyl)propan-1-ol
CID 170874519
6-butoxy-4-methylchromen-2-one
CID 91726871
4-amino-7-butoxychromen-2-one
CID 175494716
1,4-dipentoxybenzene
CID 18314717

Frequently Asked Questions

What is the IUPAC name of 6-(1-aminobutyl)-4-heptoxypyran-2-one?
The IUPAC name of 6-(1-aminobutyl)-4-heptoxypyran-2-one (CID 154956435) is 6-(1-aminobutyl)-4-heptoxypyran-2-one.
What is the SMILES notation for 6-(1-aminobutyl)-4-heptoxypyran-2-one?
The canonical SMILES for 6-(1-aminobutyl)-4-heptoxypyran-2-one is CCCCCCCOc1cc(C(N)CCC)oc(=O)c1.
What is the InChIKey of 6-(1-aminobutyl)-4-heptoxypyran-2-one?
The InChIKey is RHHNZQWLXOAXCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO3/c1-3-5-6-7-8-10-19-13-11-15(14(17)9-4-2)20-16(18)12-13/h11-12,14H,3-10,17H2,1-2H3.
What are the key properties of 6-(1-aminobutyl)-4-heptoxypyran-2-one?
6-(1-aminobutyl)-4-heptoxypyran-2-one has a molecular weight of 281.40 g/mol, XLogP of 3.79, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-aminobutyl)-4-heptoxypyran-2-one is sourced from PubChem (CID 154956435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).