3-octylcyclohexan-1-one

C14H26O — CID 11830718

IUPAC3-octylcyclohexan-1-one
SMILESCCCCCCCCC1CCCC(=O)C1
InChIInChI=1S/C14H26O/c1-2-3-4-5-6-7-9-13-10-8-11-14(15)12-13/h13H,2-12H2,1H3
InChIKeyFOHJLYHYSMKQBQ-UHFFFAOYSA-N
MW210.36 g/mol
LogP4.50
Rot. Bonds7

About 3-octylcyclohexan-1-one

3-octylcyclohexan-1-one (PubChem CID 11830718) has the molecular formula C14H26O and a molecular weight of 210.36 g/mol. Its IUPAC name is 3-octylcyclohexan-1-one.

Molecular Properties

Compound Name3-octylcyclohexan-1-one
PubChem CID11830718
Molecular FormulaC14H26O
Molecular Weight210.36 g/mol
Exact Mass210.20
IUPAC Name3-octylcyclohexan-1-one
SMILESCCCCCCCCC1CCCC(=O)C1
InChIInChI=1S/C14H26O/c1-2-3-4-5-6-7-9-13-10-8-11-14(15)12-13/h13H,2-12H2,1H3
InChIKeyFOHJLYHYSMKQBQ-UHFFFAOYSA-N
XLogP4.50
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.36
LogP ≤ 54.50
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

(3S)-3-hexylcyclohexan-1-one
CID 15091678
3-pentylcyclopentan-1-one
CID 11040911
6-decylcyclododecan-1-one
CID 21490531
3-[3-(propylamino)propyl]cyclohexan-1-one
CID 144644512
3-(4-pentylcyclohexyl)cyclohexan-1-one
CID 23041049
3-hept-6-enylcyclohexan-1-one
CID 107010436
hexadecan-2-one;3-undecylcyclopentan-1-one
CID 69382270
4-decylcyclohexan-1-one
CID 13479948
5-tridecylcyclohexane-1,3-dione
CID 71394051
4-pentadecyloxepan-2-one
CID 132822140
6-dodecyloxepan-2-one
CID 141057550
(3S)-3-(5-methylhexyl)cycloheptan-1-one
CID 59072771

Frequently Asked Questions

What is the IUPAC name of 3-octylcyclohexan-1-one?
The IUPAC name of 3-octylcyclohexan-1-one (CID 11830718) is 3-octylcyclohexan-1-one.
What is the SMILES notation for 3-octylcyclohexan-1-one?
The canonical SMILES for 3-octylcyclohexan-1-one is CCCCCCCCC1CCCC(=O)C1.
What is the InChIKey of 3-octylcyclohexan-1-one?
The InChIKey is FOHJLYHYSMKQBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O/c1-2-3-4-5-6-7-9-13-10-8-11-14(15)12-13/h13H,2-12H2,1H3.
What are the key properties of 3-octylcyclohexan-1-one?
3-octylcyclohexan-1-one has a molecular weight of 210.36 g/mol, XLogP of 4.50, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-octylcyclohexan-1-one is sourced from PubChem (CID 11830718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).