(2,4,4-trimethylcyclohexa-1,5-dien-1-yl) dihydrogen phosphate

C9H15O4P — CID 151547350

IUPAC(2,4,4-trimethylcyclohexa-1,5-dien-1-yl) dihydrogen phosphate
SMILESCC1=C(OP(=O)(O)O)C=CC(C)(C)C1
InChIInChI=1S/C9H15O4P/c1-7-6-9(2,3)5-4-8(7)13-14(10,11)12/h4-5H,6H2,1-3H3,(H2,10,11,12)
InChIKeyPZSVRACXYOBRHQ-UHFFFAOYSA-N
MW218.19 g/mol
LogP2.36
Rot. Bonds2

About (2,4,4-trimethylcyclohexa-1,5-dien-1-yl) dihydrogen phosphate

(2,4,4-trimethylcyclohexa-1,5-dien-1-yl) dihydrogen phosphate (PubChem CID 151547350) has the molecular formula C9H15O4P and a molecular weight of 218.19 g/mol. Its IUPAC name is (2,4,4-trimethylcyclohexa-1,5-dien-1-yl) dihydrogen phosphate.

Molecular Properties

Compound Name(2,4,4-trimethylcyclohexa-1,5-dien-1-yl) dihydrogen phosphate
PubChem CID151547350
Molecular FormulaC9H15O4P
Molecular Weight218.19 g/mol
Exact Mass218.07
IUPAC Name(2,4,4-trimethylcyclohexa-1,5-dien-1-yl) dihydrogen phosphate
SMILESCC1=C(OP(=O)(O)O)C=CC(C)(C)C1
InChIInChI=1S/C9H15O4P/c1-7-6-9(2,3)5-4-8(7)13-14(10,11)12/h4-5H,6H2,1-3H3,(H2,10,11,12)
InChIKeyPZSVRACXYOBRHQ-UHFFFAOYSA-N
XLogP2.36
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.19
LogP ≤ 52.36
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 (2,4,4-trimethylcyclohexa-1,5-dien-1-yl) dihydrogen phosphate?
The IUPAC name of (2,4,4-trimethylcyclohexa-1,5-dien-1-yl) dihydrogen phosphate (CID 151547350) is (2,4,4-trimethylcyclohexa-1,5-dien-1-yl) dihydrogen phosphate.
What is the SMILES notation for (2,4,4-trimethylcyclohexa-1,5-dien-1-yl) dihydrogen phosphate?
The canonical SMILES for (2,4,4-trimethylcyclohexa-1,5-dien-1-yl) dihydrogen phosphate is CC1=C(OP(=O)(O)O)C=CC(C)(C)C1.
What is the InChIKey of (2,4,4-trimethylcyclohexa-1,5-dien-1-yl) dihydrogen phosphate?
The InChIKey is PZSVRACXYOBRHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15O4P/c1-7-6-9(2,3)5-4-8(7)13-14(10,11)12/h4-5H,6H2,1-3H3,(H2,10,11,12).
What are the key properties of (2,4,4-trimethylcyclohexa-1,5-dien-1-yl) dihydrogen phosphate?
(2,4,4-trimethylcyclohexa-1,5-dien-1-yl) dihydrogen phosphate has a molecular weight of 218.19 g/mol, XLogP of 2.36, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,4-trimethylcyclohexa-1,5-dien-1-yl) dihydrogen phosphate is sourced from PubChem (CID 151547350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).