7-pyridin-3-ylheptadeca-12,16-dien-5-one

C22H33NO — CID 57041708

IUPAC7-pyridin-3-ylheptadeca-12,16-dien-5-one
SMILESC=CCCC=CCCCCC(CC(=O)CCCC)c1cccnc1
InChIInChI=1S/C22H33NO/c1-3-5-7-8-9-10-11-12-14-20(18-22(24)16-6-4-2)21-15-13-17-23-19-21/h3,8-9,13,15,17,19-20H,1,4-7,10-12,14,16,18H2,2H3
InChIKeyJABHCRVFEIAKEZ-UHFFFAOYSA-N
MW327.51 g/mol
LogP6.40
Rot. Bonds14

About 7-pyridin-3-ylheptadeca-12,16-dien-5-one

7-pyridin-3-ylheptadeca-12,16-dien-5-one (PubChem CID 57041708) has the molecular formula C22H33NO and a molecular weight of 327.51 g/mol. Its IUPAC name is 7-pyridin-3-ylheptadeca-12,16-dien-5-one.

Molecular Properties

Compound Name7-pyridin-3-ylheptadeca-12,16-dien-5-one
PubChem CID57041708
Molecular FormulaC22H33NO
Molecular Weight327.51 g/mol
Exact Mass327.26
IUPAC Name7-pyridin-3-ylheptadeca-12,16-dien-5-one
SMILESC=CCCC=CCCCCC(CC(=O)CCCC)c1cccnc1
InChIInChI=1S/C22H33NO/c1-3-5-7-8-9-10-11-12-14-20(18-22(24)16-6-4-2)21-15-13-17-23-19-21/h3,8-9,13,15,17,19-20H,1,4-7,10-12,14,16,18H2,2H3
InChIKeyJABHCRVFEIAKEZ-UHFFFAOYSA-N
XLogP6.40
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.51
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 129119745
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3-(1-fluoroheptan-2-yl)pyridine
CID 150907283
3-[(3S)-heptan-3-yl]pyridine
CID 134862290
3-(1-bromoheptyl)pyridine
CID 140580722
2-(pyridine-3-carbonyloxy)icosa-8,11,14-trienoic acid
CID 70293088
acetic acid;(5Z)-dodeca-1,5-diene
CID 174529937
tetradec-13-en-7-ylbenzene
CID 140694824
ethyl 3-pyridin-3-ylpentanoate
CID 171747994
heptatriaconta-9,28-dien-19-ylbenzene
CID 173349242
11-phenyl-11-pyridin-3-ylundecan-2-one
CID 22444310

Frequently Asked Questions

What is the IUPAC name of 7-pyridin-3-ylheptadeca-12,16-dien-5-one?
The IUPAC name of 7-pyridin-3-ylheptadeca-12,16-dien-5-one (CID 57041708) is 7-pyridin-3-ylheptadeca-12,16-dien-5-one.
What is the SMILES notation for 7-pyridin-3-ylheptadeca-12,16-dien-5-one?
The canonical SMILES for 7-pyridin-3-ylheptadeca-12,16-dien-5-one is C=CCCC=CCCCCC(CC(=O)CCCC)c1cccnc1.
What is the InChIKey of 7-pyridin-3-ylheptadeca-12,16-dien-5-one?
The InChIKey is JABHCRVFEIAKEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33NO/c1-3-5-7-8-9-10-11-12-14-20(18-22(24)16-6-4-2)21-15-13-17-23-19-21/h3,8-9,13,15,17,19-20H,1,4-7,10-12,14,16,18H2,2H3.
What are the key properties of 7-pyridin-3-ylheptadeca-12,16-dien-5-one?
7-pyridin-3-ylheptadeca-12,16-dien-5-one has a molecular weight of 327.51 g/mol, XLogP of 6.40, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-pyridin-3-ylheptadeca-12,16-dien-5-one is sourced from PubChem (CID 57041708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).