1-(cyclotetradecaheptaenyl)ethanone

C16H16O — CID 90871438

IUPAC1-(cyclotetradecaheptaenyl)ethanone
SMILESCC(=O)c1ccccccccccccc1
InChIInChI=1S/C16H16O/c1-15(17)16-13-11-9-7-5-3-2-4-6-8-10-12-14-16/h2-14H,1H3/b3-2-,4-2+,5-3-,6-4+,7-5+,8-6-,9-7+,10-8+,11-9-,12-10+,13-11+,14-12-,16-13-,16-14+
InChIKeyQVHKOTKBCWXVDI-ZESBLDQKSA-N
MW224.30 g/mol
LogP4.14
Rot. Bonds1

About 1-(cyclotetradecaheptaenyl)ethanone

1-(cyclotetradecaheptaenyl)ethanone (PubChem CID 90871438) has the molecular formula C16H16O and a molecular weight of 224.30 g/mol. Its IUPAC name is 1-(cyclotetradecaheptaenyl)ethanone.

Molecular Properties

Compound Name1-(cyclotetradecaheptaenyl)ethanone
PubChem CID90871438
Molecular FormulaC16H16O
Molecular Weight224.30 g/mol
Exact Mass224.12
IUPAC Name1-(cyclotetradecaheptaenyl)ethanone
SMILESCC(=O)c1ccccccccccccc1
InChIInChI=1S/C16H16O/c1-15(17)16-13-11-9-7-5-3-2-4-6-8-10-12-14-16/h2-14H,1H3/b3-2-,4-2+,5-3-,6-4+,7-5+,8-6-,9-7+,10-8+,11-9-,12-10+,13-11+,14-12-,16-13-,16-14+
InChIKeyQVHKOTKBCWXVDI-ZESBLDQKSA-N
XLogP4.14
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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potassium 1-phenylethanone
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1-phenylethanone;hydrate;hydrochloride
CID 21258111
ethane;1-phenylethanone;propan-2-one
CID 91456675
CID 173404741
CID 173404741
ethane;molecular hydrogen;1-phenylethanone
CID 143067772
1-[4-[(E)-2-(4-acetylphenyl)-1,2-diphenylethenyl]phenyl]ethanone
CID 10669604
1,1'-biphenyl;ethane;bis(1-phenylethanone)
CID 90714339
CID 22025249
CID 22025249
ethane;2-methylpropan-2-ol;1-phenylethanone
CID 91393199

Frequently Asked Questions

What is the IUPAC name of 1-(cyclotetradecaheptaenyl)ethanone?
The IUPAC name of 1-(cyclotetradecaheptaenyl)ethanone (CID 90871438) is 1-(cyclotetradecaheptaenyl)ethanone.
What is the SMILES notation for 1-(cyclotetradecaheptaenyl)ethanone?
The canonical SMILES for 1-(cyclotetradecaheptaenyl)ethanone is CC(=O)c1ccccccccccccc1.
What is the InChIKey of 1-(cyclotetradecaheptaenyl)ethanone?
The InChIKey is QVHKOTKBCWXVDI-ZESBLDQKSA-N. The full InChI is InChI=1S/C16H16O/c1-15(17)16-13-11-9-7-5-3-2-4-6-8-10-12-14-16/h2-14H,1H3/b3-2-,4-2+,5-3-,6-4+,7-5+,8-6-,9-7+,10-8+,11-9-,12-10+,13-11+,14-12-,16-13-,16-14+.
What are the key properties of 1-(cyclotetradecaheptaenyl)ethanone?
1-(cyclotetradecaheptaenyl)ethanone has a molecular weight of 224.30 g/mol, XLogP of 4.14, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclotetradecaheptaenyl)ethanone is sourced from PubChem (CID 90871438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).