2-(12-hydroxydodecyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione

C21H34O5 — CID 12881464

IUPAC2-(12-hydroxydodecyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
SMILESCOC1=C(OC)C(=O)C(CCCCCCCCCCCCO)=C(C)C1=O
InChIInChI=1S/C21H34O5/c1-16-17(19(24)21(26-3)20(25-2)18(16)23)14-12-10-8-6-4-5-7-9-11-13-15-22/h22H,4-15H2,1-3H3
InChIKeyVMHWZDULLBLUMS-UHFFFAOYSA-N
MW366.50 g/mol
LogP4.24
Rot. Bonds14

About 2-(12-hydroxydodecyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione

2-(12-hydroxydodecyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione (PubChem CID 12881464) has the molecular formula C21H34O5 and a molecular weight of 366.50 g/mol. Its IUPAC name is 2-(12-hydroxydodecyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-(12-hydroxydodecyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
PubChem CID12881464
Molecular FormulaC21H34O5
Molecular Weight366.50 g/mol
Exact Mass366.24
IUPAC Name2-(12-hydroxydodecyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
SMILESCOC1=C(OC)C(=O)C(CCCCCCCCCCCCO)=C(C)C1=O
InChIInChI=1S/C21H34O5/c1-16-17(19(24)21(26-3)20(25-2)18(16)23)14-12-10-8-6-4-5-7-9-11-13-15-22/h22H,4-15H2,1-3H3
InChIKeyVMHWZDULLBLUMS-UHFFFAOYSA-N
XLogP4.24
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.50
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Idebenone
CID 3686
Decylubiquinone
CID 2971
5-O-Methylembelin
CID 171489
Sorgoleone
CID 6475682
2,5-Dihydroxy-3-pentadecyl-1,4-benzoquinone
CID 4187769
3-Hexadecyl-2-hydroxy-5-methoxy-2,5-cyclohexadiene-1,4-dione
CID 5318477
2-Hydroxy-5-methoxy-3-tridecylcyclohexa-2,5-diene-1,4-dione
CID 167846
2-Hydroxy-5-methoxy-3-pentadecyl[1,4]benzoquinone
CID 4984595
Sorgoleone 358
CID 14427830
2,5-Dimethoxy-3-undecyl-[1,4]benzoquinone
CID 5086864
2-hydroxy-3-[(E)-16-(2-hydroxy-5-methoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)hexadec-8-enyl]-5-methoxycyclohexa-2,5-diene-1,4-dione
CID 12305193
Sorgoleone-360
CID 76308647

Frequently Asked Questions

What is the IUPAC name of 2-(12-hydroxydodecyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-(12-hydroxydodecyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione (CID 12881464) is 2-(12-hydroxydodecyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-(12-hydroxydodecyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-(12-hydroxydodecyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione is COC1=C(OC)C(=O)C(CCCCCCCCCCCCO)=C(C)C1=O.
What is the InChIKey of 2-(12-hydroxydodecyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is VMHWZDULLBLUMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O5/c1-16-17(19(24)21(26-3)20(25-2)18(16)23)14-12-10-8-6-4-5-7-9-11-13-15-22/h22H,4-15H2,1-3H3.
What are the key properties of 2-(12-hydroxydodecyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione?
2-(12-hydroxydodecyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 366.50 g/mol, XLogP of 4.24, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(12-hydroxydodecyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 12881464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).