5-hexadecyl-2-oxaspiro[3.5]nonane-1,3-dione

C24H42O3 — CID 54188835

IUPAC5-hexadecyl-2-oxaspiro[3.5]nonane-1,3-dione
SMILESCCCCCCCCCCCCCCCCC1CCCCC12C(=O)OC2=O
InChIInChI=1S/C24H42O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-21-19-16-17-20-24(21)22(25)27-23(24)26/h21H,2-20H2,1H3
InChIKeyPHASHMREYUOZTB-UHFFFAOYSA-N
MW378.60 g/mol
LogP7.12
Rot. Bonds15

About 5-hexadecyl-2-oxaspiro[3.5]nonane-1,3-dione

5-hexadecyl-2-oxaspiro[3.5]nonane-1,3-dione (PubChem CID 54188835) has the molecular formula C24H42O3 and a molecular weight of 378.60 g/mol. Its IUPAC name is 5-hexadecyl-2-oxaspiro[3.5]nonane-1,3-dione.

Molecular Properties

Compound Name5-hexadecyl-2-oxaspiro[3.5]nonane-1,3-dione
PubChem CID54188835
Molecular FormulaC24H42O3
Molecular Weight378.60 g/mol
Exact Mass378.31
IUPAC Name5-hexadecyl-2-oxaspiro[3.5]nonane-1,3-dione
SMILESCCCCCCCCCCCCCCCCC1CCCCC12C(=O)OC2=O
InChIInChI=1S/C24H42O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-21-19-16-17-20-24(21)22(25)27-23(24)26/h21H,2-20H2,1H3
InChIKeyPHASHMREYUOZTB-UHFFFAOYSA-N
XLogP7.12
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.60
LogP ≤ 57.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'four_member_lactones', 'substructure': 'N/A'}

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Related Compounds

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CID 174977900
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CID 134883102
1,2-dihexylcyclohexane-1-carboxylic acid
CID 18962215
9-butyl-2-oxaspiro[4.4]nonane-1,3-dione
CID 121016385
2-hexyl-1-[2-hexyl-1-(2-methylpropyl)cyclohexyl]sulfinyl-1-(2-methylpropyl)cyclohexane
CID 141360510
3-nonyloxetane-2,4-dione
CID 87532887
phosphane;1,1,2-trihexyl-6-octylcyclohexane
CID 118159998
1-(1,2-dipropylcyclohexyl)hexadecan-1-amine
CID 19862394
2-octylcyclohexane-1,3-dione
CID 102322610
(3R)-3-hexyloxolane-2,5-dione
CID 3084893
3-dotriacontyloxolane-2,5-dione
CID 14694279

Frequently Asked Questions

What is the IUPAC name of 5-hexadecyl-2-oxaspiro[3.5]nonane-1,3-dione?
The IUPAC name of 5-hexadecyl-2-oxaspiro[3.5]nonane-1,3-dione (CID 54188835) is 5-hexadecyl-2-oxaspiro[3.5]nonane-1,3-dione.
What is the SMILES notation for 5-hexadecyl-2-oxaspiro[3.5]nonane-1,3-dione?
The canonical SMILES for 5-hexadecyl-2-oxaspiro[3.5]nonane-1,3-dione is CCCCCCCCCCCCCCCCC1CCCCC12C(=O)OC2=O.
What is the InChIKey of 5-hexadecyl-2-oxaspiro[3.5]nonane-1,3-dione?
The InChIKey is PHASHMREYUOZTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-21-19-16-17-20-24(21)22(25)27-23(24)26/h21H,2-20H2,1H3.
What are the key properties of 5-hexadecyl-2-oxaspiro[3.5]nonane-1,3-dione?
5-hexadecyl-2-oxaspiro[3.5]nonane-1,3-dione has a molecular weight of 378.60 g/mol, XLogP of 7.12, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hexadecyl-2-oxaspiro[3.5]nonane-1,3-dione is sourced from PubChem (CID 54188835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).