2-octylcyclohexane-1,3-dione

C14H24O2 — CID 102322610

IUPAC2-octylcyclohexane-1,3-dione
SMILESCCCCCCCCC1C(=O)CCCC1=O
InChIInChI=1S/C14H24O2/c1-2-3-4-5-6-7-9-12-13(15)10-8-11-14(12)16/h12H,2-11H2,1H3
InChIKeyHULWFLRSKVUPHS-UHFFFAOYSA-N
MW224.34 g/mol
LogP3.68
Rot. Bonds7

About 2-octylcyclohexane-1,3-dione

2-octylcyclohexane-1,3-dione (PubChem CID 102322610) has the molecular formula C14H24O2 and a molecular weight of 224.34 g/mol. Its IUPAC name is 2-octylcyclohexane-1,3-dione.

Molecular Properties

Compound Name2-octylcyclohexane-1,3-dione
PubChem CID102322610
Molecular FormulaC14H24O2
Molecular Weight224.34 g/mol
Exact Mass224.18
IUPAC Name2-octylcyclohexane-1,3-dione
SMILESCCCCCCCCC1C(=O)CCCC1=O
InChIInChI=1S/C14H24O2/c1-2-3-4-5-6-7-9-12-13(15)10-8-11-14(12)16/h12H,2-11H2,1H3
InChIKeyHULWFLRSKVUPHS-UHFFFAOYSA-N
XLogP3.68
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.34
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-decylcyclopentan-1-one
CID 12823821
2-nonylcyclododecan-1-one
CID 14296722
(2R)-2-pentylcyclohexan-1-one
CID 86310435
carbon monoxide;cobalt;2-hexylcyclohexan-1-one
CID 134877528
2-pentadecylcyclopropan-1-one
CID 70874004
4-decylcyclohexan-1-one
CID 13479948
hexyl-methyl-[6-(2-oxocyclohexyl)hexyl]sulfanium
CID 151800654
formic acid;2-pentylcyclohexan-1-one
CID 174877274
3-nonyloxetane-2,4-dione
CID 87532887
3-octylcyclohexan-1-one
CID 11830718
2-tridecanoylcyclopentan-1-one
CID 59066894
6-decylcyclododecan-1-one
CID 21490531

Frequently Asked Questions

What is the IUPAC name of 2-octylcyclohexane-1,3-dione?
The IUPAC name of 2-octylcyclohexane-1,3-dione (CID 102322610) is 2-octylcyclohexane-1,3-dione.
What is the SMILES notation for 2-octylcyclohexane-1,3-dione?
The canonical SMILES for 2-octylcyclohexane-1,3-dione is CCCCCCCCC1C(=O)CCCC1=O.
What is the InChIKey of 2-octylcyclohexane-1,3-dione?
The InChIKey is HULWFLRSKVUPHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O2/c1-2-3-4-5-6-7-9-12-13(15)10-8-11-14(12)16/h12H,2-11H2,1H3.
What are the key properties of 2-octylcyclohexane-1,3-dione?
2-octylcyclohexane-1,3-dione has a molecular weight of 224.34 g/mol, XLogP of 3.68, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-octylcyclohexane-1,3-dione is sourced from PubChem (CID 102322610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).