spiro[13.14]octacosan-28-one

C28H52O — CID 12738452

IUPACspiro[13.14]octacosan-28-one
SMILESO=C1CCCCCCCCCCCCCC12CCCCCCCCCCCCC2
InChIInChI=1S/C28H52O/c29-27-23-19-15-11-7-3-1-4-8-12-16-20-24-28(27)25-21-17-13-9-5-2-6-10-14-18-22-26-28/h1-26H2
InChIKeyNUPPAYAGCHCFSQ-UHFFFAOYSA-N
MW404.72 g/mol
LogP9.71
Rot. Bonds

About spiro[13.14]octacosan-28-one

spiro[13.14]octacosan-28-one (PubChem CID 12738452) has the molecular formula C28H52O and a molecular weight of 404.72 g/mol. Its IUPAC name is spiro[13.14]octacosan-28-one.

Molecular Properties

Compound Namespiro[13.14]octacosan-28-one
PubChem CID12738452
Molecular FormulaC28H52O
Molecular Weight404.72 g/mol
Exact Mass404.40
IUPAC Namespiro[13.14]octacosan-28-one
SMILESO=C1CCCCCCCCCCCCCC12CCCCCCCCCCCCC2
InChIInChI=1S/C28H52O/c29-27-23-19-15-11-7-3-1-4-8-12-16-20-24-28(27)25-21-17-13-9-5-2-6-10-14-18-22-26-28/h1-26H2
InChIKeyNUPPAYAGCHCFSQ-UHFFFAOYSA-N
XLogP9.71
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.72
LogP ≤ 59.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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spiro[2.3]hexan-6-one
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2-chloro-2-fluorocycloheptan-1-one
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9-azaspiro[6.10]heptadecane-8,10-dione
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CID 163588226
2-methyl-2-piperidin-1-ylcyclohexan-1-one
CID 12954052
(6R)-1-oxaspiro[5.5]undecan-11-one
CID 125451232
2,2-dimethoxycyclooctan-1-one
CID 54523284
1-oxaspiro[4.5]decan-6-one
CID 14686607
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Frequently Asked Questions

What is the IUPAC name of spiro[13.14]octacosan-28-one?
The IUPAC name of spiro[13.14]octacosan-28-one (CID 12738452) is spiro[13.14]octacosan-28-one.
What is the SMILES notation for spiro[13.14]octacosan-28-one?
The canonical SMILES for spiro[13.14]octacosan-28-one is O=C1CCCCCCCCCCCCCC12CCCCCCCCCCCCC2.
What is the InChIKey of spiro[13.14]octacosan-28-one?
The InChIKey is NUPPAYAGCHCFSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H52O/c29-27-23-19-15-11-7-3-1-4-8-12-16-20-24-28(27)25-21-17-13-9-5-2-6-10-14-18-22-26-28/h1-26H2.
What are the key properties of spiro[13.14]octacosan-28-one?
spiro[13.14]octacosan-28-one has a molecular weight of 404.72 g/mol, XLogP of 9.71, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for spiro[13.14]octacosan-28-one is sourced from PubChem (CID 12738452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).