2-(3-hydroxy-3,7-dimethyloct-6-enyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione

C19H28O3 — CID 3055498

IUPAC2-(3-hydroxy-3,7-dimethyloct-6-enyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
SMILESCC(C)=CCCC(C)(O)CCC1=C(C)C(=O)C(C)=C(C)C1=O
InChIInChI=1S/C19H28O3/c1-12(2)8-7-10-19(6,22)11-9-16-15(5)17(20)13(3)14(4)18(16)21/h8,22H,7,9-11H2,1-6H3
InChIKeyXBCVZPHYCOXGAQ-UHFFFAOYSA-N
MW304.43 g/mol
LogP4.07
Rot. Bonds6

About 2-(3-hydroxy-3,7-dimethyloct-6-enyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione

2-(3-hydroxy-3,7-dimethyloct-6-enyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione (PubChem CID 3055498) has the molecular formula C19H28O3 and a molecular weight of 304.43 g/mol. Its IUPAC name is 2-(3-hydroxy-3,7-dimethyloct-6-enyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-(3-hydroxy-3,7-dimethyloct-6-enyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
PubChem CID3055498
Molecular FormulaC19H28O3
Molecular Weight304.43 g/mol
Exact Mass304.20
IUPAC Name2-(3-hydroxy-3,7-dimethyloct-6-enyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
SMILESCC(C)=CCCC(C)(O)CCC1=C(C)C(=O)C(C)=C(C)C1=O
InChIInChI=1S/C19H28O3/c1-12(2)8-7-10-19(6,22)11-9-16-15(5)17(20)13(3)14(4)18(16)21/h8,22H,7,9-11H2,1-6H3
InChIKeyXBCVZPHYCOXGAQ-UHFFFAOYSA-N
XLogP4.07
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 54.07
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 2-(3-hydroxy-3,7-dimethyloct-6-enyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-(3-hydroxy-3,7-dimethyloct-6-enyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione (CID 3055498) is 2-(3-hydroxy-3,7-dimethyloct-6-enyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-(3-hydroxy-3,7-dimethyloct-6-enyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-(3-hydroxy-3,7-dimethyloct-6-enyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione is CC(C)=CCCC(C)(O)CCC1=C(C)C(=O)C(C)=C(C)C1=O.
What is the InChIKey of 2-(3-hydroxy-3,7-dimethyloct-6-enyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is XBCVZPHYCOXGAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O3/c1-12(2)8-7-10-19(6,22)11-9-16-15(5)17(20)13(3)14(4)18(16)21/h8,22H,7,9-11H2,1-6H3.
What are the key properties of 2-(3-hydroxy-3,7-dimethyloct-6-enyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione?
2-(3-hydroxy-3,7-dimethyloct-6-enyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 304.43 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxy-3,7-dimethyloct-6-enyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 3055498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).