(1,3-dimethylcyclohexa-2,4-dien-1-yl) dihydrogen phosphate

C8H13O4P — CID 154111901

IUPAC(1,3-dimethylcyclohexa-2,4-dien-1-yl) dihydrogen phosphate
SMILESCC1=CC(C)(OP(=O)(O)O)CC=C1
InChIInChI=1S/C8H13O4P/c1-7-4-3-5-8(2,6-7)12-13(9,10)11/h3-4,6H,5H2,1-2H3,(H2,9,10,11)
InChIKeyZTVDDRZBCOKZMG-UHFFFAOYSA-N
MW204.16 g/mol
LogP1.76
Rot. Bonds2

About (1,3-dimethylcyclohexa-2,4-dien-1-yl) dihydrogen phosphate

(1,3-dimethylcyclohexa-2,4-dien-1-yl) dihydrogen phosphate (PubChem CID 154111901) has the molecular formula C8H13O4P and a molecular weight of 204.16 g/mol. Its IUPAC name is (1,3-dimethylcyclohexa-2,4-dien-1-yl) dihydrogen phosphate.

Molecular Properties

Compound Name(1,3-dimethylcyclohexa-2,4-dien-1-yl) dihydrogen phosphate
PubChem CID154111901
Molecular FormulaC8H13O4P
Molecular Weight204.16 g/mol
Exact Mass204.06
IUPAC Name(1,3-dimethylcyclohexa-2,4-dien-1-yl) dihydrogen phosphate
SMILESCC1=CC(C)(OP(=O)(O)O)CC=C1
InChIInChI=1S/C8H13O4P/c1-7-4-3-5-8(2,6-7)12-13(9,10)11/h3-4,6H,5H2,1-2H3,(H2,9,10,11)
InChIKeyZTVDDRZBCOKZMG-UHFFFAOYSA-N
XLogP1.76
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.16
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1,3-dimethylcyclohexa-2,4-dien-1-yl) dihydrogen phosphate?
The IUPAC name of (1,3-dimethylcyclohexa-2,4-dien-1-yl) dihydrogen phosphate (CID 154111901) is (1,3-dimethylcyclohexa-2,4-dien-1-yl) dihydrogen phosphate.
What is the SMILES notation for (1,3-dimethylcyclohexa-2,4-dien-1-yl) dihydrogen phosphate?
The canonical SMILES for (1,3-dimethylcyclohexa-2,4-dien-1-yl) dihydrogen phosphate is CC1=CC(C)(OP(=O)(O)O)CC=C1.
What is the InChIKey of (1,3-dimethylcyclohexa-2,4-dien-1-yl) dihydrogen phosphate?
The InChIKey is ZTVDDRZBCOKZMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13O4P/c1-7-4-3-5-8(2,6-7)12-13(9,10)11/h3-4,6H,5H2,1-2H3,(H2,9,10,11).
What are the key properties of (1,3-dimethylcyclohexa-2,4-dien-1-yl) dihydrogen phosphate?
(1,3-dimethylcyclohexa-2,4-dien-1-yl) dihydrogen phosphate has a molecular weight of 204.16 g/mol, XLogP of 1.76, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dimethylcyclohexa-2,4-dien-1-yl) dihydrogen phosphate is sourced from PubChem (CID 154111901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).