5-butyl-3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)cyclohexa-2,5-diene-1,4-dione

C17H22O3 — CID 144945863

IUPAC5-butyl-3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)cyclohexa-2,5-diene-1,4-dione
SMILESCCCCC1=CC(=O)C(C2C=C(C)CCC2)=C(O)C1=O
InChIInChI=1S/C17H22O3/c1-3-4-7-13-10-14(18)15(17(20)16(13)19)12-8-5-6-11(2)9-12/h9-10,12,20H,3-8H2,1-2H3
InChIKeyQGADXNKDIMYXMX-UHFFFAOYSA-N
MW274.36 g/mol
LogP3.81
Rot. Bonds4

About 5-butyl-3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)cyclohexa-2,5-diene-1,4-dione

5-butyl-3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)cyclohexa-2,5-diene-1,4-dione (PubChem CID 144945863) has the molecular formula C17H22O3 and a molecular weight of 274.36 g/mol. Its IUPAC name is 5-butyl-3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name5-butyl-3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)cyclohexa-2,5-diene-1,4-dione
PubChem CID144945863
Molecular FormulaC17H22O3
Molecular Weight274.36 g/mol
Exact Mass274.16
IUPAC Name5-butyl-3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)cyclohexa-2,5-diene-1,4-dione
SMILESCCCCC1=CC(=O)C(C2C=C(C)CCC2)=C(O)C1=O
InChIInChI=1S/C17H22O3/c1-3-4-7-13-10-14(18)15(17(20)16(13)19)12-8-5-6-11(2)9-12/h9-10,12,20H,3-8H2,1-2H3
InChIKeyQGADXNKDIMYXMX-UHFFFAOYSA-N
XLogP3.81
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

5-(ethylamino)-4-hydroxy-3-[(1S)-3-methylcyclohex-2-en-1-yl]-6-pentylcyclohexa-3,5-diene-1,2-dione
CID 118465215
3-hydroxy-2-[(1R,2S)-5-methyl-2-propan-2-ylcyclohexyl]-5-pentylcyclohexa-2,5-diene-1,4-dione
CID 11267579
3-hydroxy-2-(5-hydroxy-5-methyl-2-prop-1-en-2-ylcyclohexyl)-5-pentylcyclohexa-2,5-diene-1,4-dione
CID 172510918
5-decyl-2-(3-methylcyclohex-2-en-1-yl)benzene-1,3-diol;prop-1-ene
CID 155724419
2-[2-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-3,6-dioxo-5-pentylcyclohexa-1,4-dien-1-yl]oxyacetic acid
CID 25007290
4-[(1S)-3-methylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol
CID 153373534
2-(3-methylcyclohex-2-en-1-yl)-4-methylsulfonyl-5-pentylbenzene-1,3-diol
CID 155576080
1-(3-methylcyclohex-2-en-1-yl)heptan-1-one
CID 70961210
2-[(1S)-3-methylcyclohex-2-en-1-yl]-6-(2-methylpropylamino)-3-nitroso-5-pentylcyclohexa-2,5-diene-1,4-dione
CID 142438306
2,3,5-tributylcyclohexa-2,5-diene-1,4-dione
CID 141075230
CID 164591569
CID 164591569
4-[(1S)-3-methylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol;prop-1-ene
CID 153373533

Frequently Asked Questions

What is the IUPAC name of 5-butyl-3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 5-butyl-3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)cyclohexa-2,5-diene-1,4-dione (CID 144945863) is 5-butyl-3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 5-butyl-3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 5-butyl-3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)cyclohexa-2,5-diene-1,4-dione is CCCCC1=CC(=O)C(C2C=C(C)CCC2)=C(O)C1=O.
What is the InChIKey of 5-butyl-3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is QGADXNKDIMYXMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O3/c1-3-4-7-13-10-14(18)15(17(20)16(13)19)12-8-5-6-11(2)9-12/h9-10,12,20H,3-8H2,1-2H3.
What are the key properties of 5-butyl-3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)cyclohexa-2,5-diene-1,4-dione?
5-butyl-3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 274.36 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 144945863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).