(3,6-dimethoxy-1,4-dimethylcyclohexa-2,4-dien-1-yl)phosphonic acid

C10H17O5P — CID 151266368

IUPAC(3,6-dimethoxy-1,4-dimethylcyclohexa-2,4-dien-1-yl)phosphonic acid
SMILESCOC1=CC(C)(P(=O)(O)O)C(OC)C=C1C
InChIInChI=1S/C10H17O5P/c1-7-5-9(15-4)10(2,16(11,12)13)6-8(7)14-3/h5-6,9H,1-4H3,(H2,11,12,13)
InChIKeyNVKWDMJXNAZEAO-UHFFFAOYSA-N
MW248.21 g/mol
LogP1.43
Rot. Bonds3

About (3,6-dimethoxy-1,4-dimethylcyclohexa-2,4-dien-1-yl)phosphonic acid

(3,6-dimethoxy-1,4-dimethylcyclohexa-2,4-dien-1-yl)phosphonic acid (PubChem CID 151266368) has the molecular formula C10H17O5P and a molecular weight of 248.21 g/mol. Its IUPAC name is (3,6-dimethoxy-1,4-dimethylcyclohexa-2,4-dien-1-yl)phosphonic acid.

Molecular Properties

Compound Name(3,6-dimethoxy-1,4-dimethylcyclohexa-2,4-dien-1-yl)phosphonic acid
PubChem CID151266368
Molecular FormulaC10H17O5P
Molecular Weight248.21 g/mol
Exact Mass248.08
IUPAC Name(3,6-dimethoxy-1,4-dimethylcyclohexa-2,4-dien-1-yl)phosphonic acid
SMILESCOC1=CC(C)(P(=O)(O)O)C(OC)C=C1C
InChIInChI=1S/C10H17O5P/c1-7-5-9(15-4)10(2,16(11,12)13)6-8(7)14-3/h5-6,9H,1-4H3,(H2,11,12,13)
InChIKeyNVKWDMJXNAZEAO-UHFFFAOYSA-N
XLogP1.43
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.21
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

5-hydroxy-3,5-dimethylfuran-2-one;phosphoric acid
CID 157068817
5-hydroxy-3-methoxy-5-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one
CID 12695569
2-ethyl-6-methoxy-4-methylcyclohexa-2,5-dien-1-one
CID 142171277
2,6-dimethoxy-4-methylcyclohexa-2,5-dien-1-one
CID 142171284
2-methoxy-4-sulfanylcyclopent-2-en-1-one
CID 18736371
bis(2,4,4-trimethylcyclohexa-2,5-dien-1-yl)phosphinic acid
CID 22600738
(6S,10S)-10-hydroxy-3-methoxy-6,10-dimethylspiro[4.5]dec-3-en-2-one
CID 134856968
(5S)-5-hydroxy-2,4,4-trimethylcyclopent-2-en-1-one
CID 131162625
5-hydroxy-2,4,4-trimethylcyclopent-2-en-1-one
CID 130037543
3,7-dimethoxy-2,5-dimethylcyclohepta-1,3,5-trien-1-ol
CID 142154415
2-hydroxy-4-methyl-2H-furan-5-one
CID 5279300
2-methoxy-4,4,6,6-tetramethylcyclohex-2-en-1-one
CID 23264733

Frequently Asked Questions

What is the IUPAC name of (3,6-dimethoxy-1,4-dimethylcyclohexa-2,4-dien-1-yl)phosphonic acid?
The IUPAC name of (3,6-dimethoxy-1,4-dimethylcyclohexa-2,4-dien-1-yl)phosphonic acid (CID 151266368) is (3,6-dimethoxy-1,4-dimethylcyclohexa-2,4-dien-1-yl)phosphonic acid.
What is the SMILES notation for (3,6-dimethoxy-1,4-dimethylcyclohexa-2,4-dien-1-yl)phosphonic acid?
The canonical SMILES for (3,6-dimethoxy-1,4-dimethylcyclohexa-2,4-dien-1-yl)phosphonic acid is COC1=CC(C)(P(=O)(O)O)C(OC)C=C1C.
What is the InChIKey of (3,6-dimethoxy-1,4-dimethylcyclohexa-2,4-dien-1-yl)phosphonic acid?
The InChIKey is NVKWDMJXNAZEAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17O5P/c1-7-5-9(15-4)10(2,16(11,12)13)6-8(7)14-3/h5-6,9H,1-4H3,(H2,11,12,13).
What are the key properties of (3,6-dimethoxy-1,4-dimethylcyclohexa-2,4-dien-1-yl)phosphonic acid?
(3,6-dimethoxy-1,4-dimethylcyclohexa-2,4-dien-1-yl)phosphonic acid has a molecular weight of 248.21 g/mol, XLogP of 1.43, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,6-dimethoxy-1,4-dimethylcyclohexa-2,4-dien-1-yl)phosphonic acid is sourced from PubChem (CID 151266368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).