1-(6-butoxyhexyl)piperidin-4-one

C30H58N2O4 — CID 70277022

IUPAC1-(6-butoxyhexyl)piperidin-4-one
SMILESCCCCOCCCCCCN1CCC(=O)CC1.CCCCOCCCCCCN1CCC(=O)CC1
InChIInChI=1S/2C15H29NO2/c2*1-2-3-13-18-14-7-5-4-6-10-16-11-8-15(17)9-12-16/h2*2-14H2,1H3
InChIKeyVTMIRGKJOGABRU-UHFFFAOYSA-N
MW510.80 g/mol
LogP6.06
Rot. Bonds20

About 1-(6-butoxyhexyl)piperidin-4-one

1-(6-butoxyhexyl)piperidin-4-one (PubChem CID 70277022) has the molecular formula C30H58N2O4 and a molecular weight of 510.80 g/mol. Its IUPAC name is 1-(6-butoxyhexyl)piperidin-4-one.

Molecular Properties

Compound Name1-(6-butoxyhexyl)piperidin-4-one
PubChem CID70277022
Molecular FormulaC30H58N2O4
Molecular Weight510.80 g/mol
Exact Mass510.44
IUPAC Name1-(6-butoxyhexyl)piperidin-4-one
SMILESCCCCOCCCCCCN1CCC(=O)CC1.CCCCOCCCCCCN1CCC(=O)CC1
InChIInChI=1S/2C15H29NO2/c2*1-2-3-13-18-14-7-5-4-6-10-16-11-8-15(17)9-12-16/h2*2-14H2,1H3
InChIKeyVTMIRGKJOGABRU-UHFFFAOYSA-N
XLogP6.06
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.80
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(5-butoxypentyl)piperidin-4-one
CID 18001872
1-(4-butoxybutyl)piperidin-4-one
CID 70278532
1-(5-propoxypentyl)piperidin-4-one
CID 70277123
1-pentadecylpiperidin-4-one
CID 10267366
butane;1-butylpiperidin-4-one
CID 177152756
N-[1-(5-butoxypentyl)piperidin-4-ylidene]hydroxylamine
CID 18001674
1-[2-(3-methoxypropoxy)ethyl]piperidin-4-one
CID 103179796
1-(2-ethoxyethyl)piperidin-4-one
CID 15410842
1-octylpiperidin-3-one;1-octylpiperidin-4-one
CID 68829117
1-butyl-4-(5-ethoxypentyl)piperazine
CID 142365630
ethane;1-(5-ethoxypentyl)-4-pentylpiperazine
CID 142365396
1-butylpyrrolidin-3-one
CID 23052762

Frequently Asked Questions

What is the IUPAC name of 1-(6-butoxyhexyl)piperidin-4-one?
The IUPAC name of 1-(6-butoxyhexyl)piperidin-4-one (CID 70277022) is 1-(6-butoxyhexyl)piperidin-4-one.
What is the SMILES notation for 1-(6-butoxyhexyl)piperidin-4-one?
The canonical SMILES for 1-(6-butoxyhexyl)piperidin-4-one is CCCCOCCCCCCN1CCC(=O)CC1.CCCCOCCCCCCN1CCC(=O)CC1.
What is the InChIKey of 1-(6-butoxyhexyl)piperidin-4-one?
The InChIKey is VTMIRGKJOGABRU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H29NO2/c2*1-2-3-13-18-14-7-5-4-6-10-16-11-8-15(17)9-12-16/h2*2-14H2,1H3.
What are the key properties of 1-(6-butoxyhexyl)piperidin-4-one?
1-(6-butoxyhexyl)piperidin-4-one has a molecular weight of 510.80 g/mol, XLogP of 6.06, 20 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-butoxyhexyl)piperidin-4-one is sourced from PubChem (CID 70277022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).