6-butyl-3-hydroxycyclohex-5-ene-1,2,4-trione

C10H12O4 — CID 91515386

IUPAC6-butyl-3-hydroxycyclohex-5-ene-1,2,4-trione
SMILESCCCCC1=CC(=O)C(O)C(=O)C1=O
InChIInChI=1S/C10H12O4/c1-2-3-4-6-5-7(11)9(13)10(14)8(6)12/h5,9,13H,2-4H2,1H3
InChIKeySCUGJCPYUXYNPN-UHFFFAOYSA-N
MW196.20 g/mol
LogP0.18
Rot. Bonds3

About 6-butyl-3-hydroxycyclohex-5-ene-1,2,4-trione

6-butyl-3-hydroxycyclohex-5-ene-1,2,4-trione (PubChem CID 91515386) has the molecular formula C10H12O4 and a molecular weight of 196.20 g/mol. Its IUPAC name is 6-butyl-3-hydroxycyclohex-5-ene-1,2,4-trione.

Molecular Properties

Compound Name6-butyl-3-hydroxycyclohex-5-ene-1,2,4-trione
PubChem CID91515386
Molecular FormulaC10H12O4
Molecular Weight196.20 g/mol
Exact Mass196.07
IUPAC Name6-butyl-3-hydroxycyclohex-5-ene-1,2,4-trione
SMILESCCCCC1=CC(=O)C(O)C(=O)C1=O
InChIInChI=1S/C10H12O4/c1-2-3-4-6-5-7(11)9(13)10(14)8(6)12/h5,9,13H,2-4H2,1H3
InChIKeySCUGJCPYUXYNPN-UHFFFAOYSA-N
XLogP0.18
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.20
LogP ≤ 50.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

(7E)-7-ethyl-4,10-dihydroxy-7-undecene-3,6-dione
CID 101854811
(7E)-7-ethyl-4,9-dihydroxy-7-undecene-3,6-dione
CID 101854812
7-Ethyl-4,10-dihydroxyundec-7-ene-3,6-dione
CID 140728355
(7e)-7-Ethyl-4-hydroxyundec-7-ene-3,6-dione
CID 101854810
7-Ethyl-4-hydroxyundec-7-ene-3,6-dione
CID 162985553
7-Ethyl-4,9-dihydroxyundec-7-ene-3,6-dione
CID 135370518
1-(1-Cyclohexenyl)-2-hydroxyethanone
CID 12431602
(2S)-1-(cyclohexen-1-yl)-2-hydroxypropan-1-one
CID 9793876
2-[(1R)-1-hydroxyheptyl]cyclohex-2-en-1-one
CID 11401569
2-[(1R)-1-hydroxypentyl]cyclohex-2-en-1-one
CID 12171583
2-[(1R)-1-hydroxyhexyl]cyclohex-2-en-1-one
CID 12171584
2-[(1R)-1-hydroxyoctyl]cyclohex-2-en-1-one
CID 12171585

Frequently Asked Questions

What is the IUPAC name of 6-butyl-3-hydroxycyclohex-5-ene-1,2,4-trione?
The IUPAC name of 6-butyl-3-hydroxycyclohex-5-ene-1,2,4-trione (CID 91515386) is 6-butyl-3-hydroxycyclohex-5-ene-1,2,4-trione.
What is the SMILES notation for 6-butyl-3-hydroxycyclohex-5-ene-1,2,4-trione?
The canonical SMILES for 6-butyl-3-hydroxycyclohex-5-ene-1,2,4-trione is CCCCC1=CC(=O)C(O)C(=O)C1=O.
What is the InChIKey of 6-butyl-3-hydroxycyclohex-5-ene-1,2,4-trione?
The InChIKey is SCUGJCPYUXYNPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O4/c1-2-3-4-6-5-7(11)9(13)10(14)8(6)12/h5,9,13H,2-4H2,1H3.
What are the key properties of 6-butyl-3-hydroxycyclohex-5-ene-1,2,4-trione?
6-butyl-3-hydroxycyclohex-5-ene-1,2,4-trione has a molecular weight of 196.20 g/mol, XLogP of 0.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butyl-3-hydroxycyclohex-5-ene-1,2,4-trione is sourced from PubChem (CID 91515386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).