3-pentylcyclohexane-1,2-dione

C11H18O2 — CID 67378390

IUPAC3-pentylcyclohexane-1,2-dione
SMILESCCCCCC1CCCC(=O)C1=O
InChIInChI=1S/C11H18O2/c1-2-3-4-6-9-7-5-8-10(12)11(9)13/h9H,2-8H2,1H3
InChIKeyOLNMSOGXOIWTBY-UHFFFAOYSA-N
MW182.26 g/mol
LogP2.51
Rot. Bonds4

About 3-pentylcyclohexane-1,2-dione

3-pentylcyclohexane-1,2-dione (PubChem CID 67378390) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is 3-pentylcyclohexane-1,2-dione.

Molecular Properties

Compound Name3-pentylcyclohexane-1,2-dione
PubChem CID67378390
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name3-pentylcyclohexane-1,2-dione
SMILESCCCCCC1CCCC(=O)C1=O
InChIInChI=1S/C11H18O2/c1-2-3-4-6-9-7-5-8-10(12)11(9)13/h9H,2-8H2,1H3
InChIKeyOLNMSOGXOIWTBY-UHFFFAOYSA-N
XLogP2.51
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2-decylcyclopentan-1-one
CID 12823821
(2R)-2-pentylcyclohexan-1-one
CID 86310435
2-nonylcyclododecan-1-one
CID 14296722
2-butylcyclopentan-1-one;methanamine
CID 174247706
3-dodecylpiperidin-2-one
CID 67992079
2-butylcyclopentan-1-one;N,N-dimethylmethanamine
CID 145289923
carbon monoxide;cobalt;2-hexylcyclohexan-1-one
CID 134877528
4-hexyl-4,5,6,7-tetrahydroisoindole-1,3-dione
CID 141093254
(2Z)-2-butylidene-5-pentylcyclopentan-1-one
CID 22937401
formic acid;2-pentylcyclohexan-1-one
CID 174877274
3-pentyl-oxacyclohexadecane-2,16-dione
CID 20572463
2-pentadecylcyclopropan-1-one
CID 70874004

Frequently Asked Questions

What is the IUPAC name of 3-pentylcyclohexane-1,2-dione?
The IUPAC name of 3-pentylcyclohexane-1,2-dione (CID 67378390) is 3-pentylcyclohexane-1,2-dione.
What is the SMILES notation for 3-pentylcyclohexane-1,2-dione?
The canonical SMILES for 3-pentylcyclohexane-1,2-dione is CCCCCC1CCCC(=O)C1=O.
What is the InChIKey of 3-pentylcyclohexane-1,2-dione?
The InChIKey is OLNMSOGXOIWTBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O2/c1-2-3-4-6-9-7-5-8-10(12)11(9)13/h9H,2-8H2,1H3.
What are the key properties of 3-pentylcyclohexane-1,2-dione?
3-pentylcyclohexane-1,2-dione has a molecular weight of 182.26 g/mol, XLogP of 2.51, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pentylcyclohexane-1,2-dione is sourced from PubChem (CID 67378390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).