6-decylcyclododecan-1-one

C22H42O — CID 21490531

IUPAC6-decylcyclododecan-1-one
SMILESCCCCCCCCCCC1CCCCCCC(=O)CCCC1
InChIInChI=1S/C22H42O/c1-2-3-4-5-6-7-8-11-16-21-17-12-9-10-13-19-22(23)20-15-14-18-21/h21H,2-20H2,1H3
InChIKeyHJPMNSYHUYJBJI-UHFFFAOYSA-N
MW322.58 g/mol
LogP7.62
Rot. Bonds9

About 6-decylcyclododecan-1-one

6-decylcyclododecan-1-one (PubChem CID 21490531) has the molecular formula C22H42O and a molecular weight of 322.58 g/mol. Its IUPAC name is 6-decylcyclododecan-1-one.

Molecular Properties

Compound Name6-decylcyclododecan-1-one
PubChem CID21490531
Molecular FormulaC22H42O
Molecular Weight322.58 g/mol
Exact Mass322.32
IUPAC Name6-decylcyclododecan-1-one
SMILESCCCCCCCCCCC1CCCCCCC(=O)CCCC1
InChIInChI=1S/C22H42O/c1-2-3-4-5-6-7-8-11-16-21-17-12-9-10-13-19-22(23)20-15-14-18-21/h21H,2-20H2,1H3
InChIKeyHJPMNSYHUYJBJI-UHFFFAOYSA-N
XLogP7.62
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.58
LogP ≤ 57.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-decylcyclohexan-1-one
CID 13479948
tetradecylcycloundecane
CID 169026040
docosylcyclohexane
CID 521991
octylcyclotetradecane
CID 175261841
tetradecylcyclododecane
CID 169026037
azane;heptylcyclohexane
CID 121434222
(3S)-3-hexylcyclohexan-1-one
CID 15091678
3-octylcyclohexan-1-one
CID 11830718
cyclohexane;2-cyclohexylethyl acetate;cyclopentadecanone;tetradecane
CID 174845633
4-[2-(4-heptylcyclohexyl)ethyl]cyclohexan-1-one
CID 15006713
cyclopentanone;heptane
CID 20975482
heptylcyclohexane;propan-2-one
CID 143570854

Frequently Asked Questions

What is the IUPAC name of 6-decylcyclododecan-1-one?
The IUPAC name of 6-decylcyclododecan-1-one (CID 21490531) is 6-decylcyclododecan-1-one.
What is the SMILES notation for 6-decylcyclododecan-1-one?
The canonical SMILES for 6-decylcyclododecan-1-one is CCCCCCCCCCC1CCCCCCC(=O)CCCC1.
What is the InChIKey of 6-decylcyclododecan-1-one?
The InChIKey is HJPMNSYHUYJBJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42O/c1-2-3-4-5-6-7-8-11-16-21-17-12-9-10-13-19-22(23)20-15-14-18-21/h21H,2-20H2,1H3.
What are the key properties of 6-decylcyclododecan-1-one?
6-decylcyclododecan-1-one has a molecular weight of 322.58 g/mol, XLogP of 7.62, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-decylcyclododecan-1-one is sourced from PubChem (CID 21490531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).