5-butyl-3-hydroxy-2-[(1R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]cyclohexa-2,5-diene-1,4-dione

C20H26O3 — CID 135244429

IUPAC5-butyl-3-hydroxy-2-[(1R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]cyclohexa-2,5-diene-1,4-dione
SMILESC=C(C)C1CCC(C)=C[C@H]1C1=C(O)C(=O)C(CCCC)=CC1=O
InChIInChI=1S/C20H26O3/c1-5-6-7-14-11-17(21)18(20(23)19(14)22)16-10-13(4)8-9-15(16)12(2)3/h10-11,15-16,23H,2,5-9H2,1,3-4H3/t15?,16-/m1/s1
InChIKeyQNPZUSMZKDKLIC-OEMAIJDKSA-N
MW314.43 g/mol
LogP4.62
Rot. Bonds5

About 5-butyl-3-hydroxy-2-[(1R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]cyclohexa-2,5-diene-1,4-dione

5-butyl-3-hydroxy-2-[(1R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]cyclohexa-2,5-diene-1,4-dione (PubChem CID 135244429) has the molecular formula C20H26O3 and a molecular weight of 314.43 g/mol. Its IUPAC name is 5-butyl-3-hydroxy-2-[(1R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name5-butyl-3-hydroxy-2-[(1R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]cyclohexa-2,5-diene-1,4-dione
PubChem CID135244429
Molecular FormulaC20H26O3
Molecular Weight314.43 g/mol
Exact Mass314.19
IUPAC Name5-butyl-3-hydroxy-2-[(1R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]cyclohexa-2,5-diene-1,4-dione
SMILESC=C(C)C1CCC(C)=C[C@H]1C1=C(O)C(=O)C(CCCC)=CC1=O
InChIInChI=1S/C20H26O3/c1-5-6-7-14-11-17(21)18(20(23)19(14)22)16-10-13(4)8-9-15(16)12(2)3/h10-11,15-16,23H,2,5-9H2,1,3-4H3/t15?,16-/m1/s1
InChIKeyQNPZUSMZKDKLIC-OEMAIJDKSA-N
XLogP4.62
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 54.62
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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Frequently Asked Questions

What is the IUPAC name of 5-butyl-3-hydroxy-2-[(1R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 5-butyl-3-hydroxy-2-[(1R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]cyclohexa-2,5-diene-1,4-dione (CID 135244429) is 5-butyl-3-hydroxy-2-[(1R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 5-butyl-3-hydroxy-2-[(1R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 5-butyl-3-hydroxy-2-[(1R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]cyclohexa-2,5-diene-1,4-dione is C=C(C)C1CCC(C)=C[C@H]1C1=C(O)C(=O)C(CCCC)=CC1=O.
What is the InChIKey of 5-butyl-3-hydroxy-2-[(1R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]cyclohexa-2,5-diene-1,4-dione?
The InChIKey is QNPZUSMZKDKLIC-OEMAIJDKSA-N. The full InChI is InChI=1S/C20H26O3/c1-5-6-7-14-11-17(21)18(20(23)19(14)22)16-10-13(4)8-9-15(16)12(2)3/h10-11,15-16,23H,2,5-9H2,1,3-4H3/t15?,16-/m1/s1.
What are the key properties of 5-butyl-3-hydroxy-2-[(1R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]cyclohexa-2,5-diene-1,4-dione?
5-butyl-3-hydroxy-2-[(1R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]cyclohexa-2,5-diene-1,4-dione has a molecular weight of 314.43 g/mol, XLogP of 4.62, 5 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-[(1R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 135244429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).