2-butylcyclohexane-1,3-dione

C10H16O2 — CID 544108

IUPAC2-butylcyclohexane-1,3-dione
SMILESCCCCC1C(=O)CCCC1=O
InChIInChI=1S/C10H16O2/c1-2-3-5-8-9(11)6-4-7-10(8)12/h8H,2-7H2,1H3
InChIKeyYMQRPZZAFLGYQY-UHFFFAOYSA-N
MW168.24 g/mol
LogP2.11
Rot. Bonds3

About 2-butylcyclohexane-1,3-dione

2-butylcyclohexane-1,3-dione (PubChem CID 544108) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is 2-butylcyclohexane-1,3-dione.

Molecular Properties

Compound Name2-butylcyclohexane-1,3-dione
PubChem CID544108
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name2-butylcyclohexane-1,3-dione
SMILESCCCCC1C(=O)CCCC1=O
InChIInChI=1S/C10H16O2/c1-2-3-5-8-9(11)6-4-7-10(8)12/h8H,2-7H2,1H3
InChIKeyYMQRPZZAFLGYQY-UHFFFAOYSA-N
XLogP2.11
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-butylcyclohexane-1,3-dione?
The IUPAC name of 2-butylcyclohexane-1,3-dione (CID 544108) is 2-butylcyclohexane-1,3-dione.
What is the SMILES notation for 2-butylcyclohexane-1,3-dione?
The canonical SMILES for 2-butylcyclohexane-1,3-dione is CCCCC1C(=O)CCCC1=O.
What is the InChIKey of 2-butylcyclohexane-1,3-dione?
The InChIKey is YMQRPZZAFLGYQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O2/c1-2-3-5-8-9(11)6-4-7-10(8)12/h8H,2-7H2,1H3.
What are the key properties of 2-butylcyclohexane-1,3-dione?
2-butylcyclohexane-1,3-dione has a molecular weight of 168.24 g/mol, XLogP of 2.11, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylcyclohexane-1,3-dione is sourced from PubChem (CID 544108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).