1-cyclopenta-1,3-dien-1-yl-2-(piperidin-1-ylmethyl)octan-1-one

C19H31NO — CID 134124472

IUPAC1-cyclopenta-1,3-dien-1-yl-2-(piperidin-1-ylmethyl)octan-1-one
SMILESCCCCCCC(CN1CCCCC1)C(=O)C1=CC=CC1
InChIInChI=1S/C19H31NO/c1-2-3-4-6-13-18(16-20-14-9-5-10-15-20)19(21)17-11-7-8-12-17/h7-8,11,18H,2-6,9-10,12-16H2,1H3
InChIKeySZQIQIHSYIZWMC-UHFFFAOYSA-N
MW289.46 g/mol
LogP4.51
Rot. Bonds9

About 1-cyclopenta-1,3-dien-1-yl-2-(piperidin-1-ylmethyl)octan-1-one

1-cyclopenta-1,3-dien-1-yl-2-(piperidin-1-ylmethyl)octan-1-one (PubChem CID 134124472) has the molecular formula C19H31NO and a molecular weight of 289.46 g/mol. Its IUPAC name is 1-cyclopenta-1,3-dien-1-yl-2-(piperidin-1-ylmethyl)octan-1-one.

Molecular Properties

Compound Name1-cyclopenta-1,3-dien-1-yl-2-(piperidin-1-ylmethyl)octan-1-one
PubChem CID134124472
Molecular FormulaC19H31NO
Molecular Weight289.46 g/mol
Exact Mass289.24
IUPAC Name1-cyclopenta-1,3-dien-1-yl-2-(piperidin-1-ylmethyl)octan-1-one
SMILESCCCCCCC(CN1CCCCC1)C(=O)C1=CC=CC1
InChIInChI=1S/C19H31NO/c1-2-3-4-6-13-18(16-20-14-9-5-10-15-20)19(21)17-11-7-8-12-17/h7-8,11,18H,2-6,9-10,12-16H2,1H3
InChIKeySZQIQIHSYIZWMC-UHFFFAOYSA-N
XLogP4.51
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.46
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopenta-1,3-dien-1-yl-2-(piperidin-1-ylmethyl)octan-1-one?
The IUPAC name of 1-cyclopenta-1,3-dien-1-yl-2-(piperidin-1-ylmethyl)octan-1-one (CID 134124472) is 1-cyclopenta-1,3-dien-1-yl-2-(piperidin-1-ylmethyl)octan-1-one.
What is the SMILES notation for 1-cyclopenta-1,3-dien-1-yl-2-(piperidin-1-ylmethyl)octan-1-one?
The canonical SMILES for 1-cyclopenta-1,3-dien-1-yl-2-(piperidin-1-ylmethyl)octan-1-one is CCCCCCC(CN1CCCCC1)C(=O)C1=CC=CC1.
What is the InChIKey of 1-cyclopenta-1,3-dien-1-yl-2-(piperidin-1-ylmethyl)octan-1-one?
The InChIKey is SZQIQIHSYIZWMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31NO/c1-2-3-4-6-13-18(16-20-14-9-5-10-15-20)19(21)17-11-7-8-12-17/h7-8,11,18H,2-6,9-10,12-16H2,1H3.
What are the key properties of 1-cyclopenta-1,3-dien-1-yl-2-(piperidin-1-ylmethyl)octan-1-one?
1-cyclopenta-1,3-dien-1-yl-2-(piperidin-1-ylmethyl)octan-1-one has a molecular weight of 289.46 g/mol, XLogP of 4.51, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopenta-1,3-dien-1-yl-2-(piperidin-1-ylmethyl)octan-1-one is sourced from PubChem (CID 134124472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).