(5,5-dimethyl-2-propan-2-ylcyclohexa-1,3-dien-1-yl) dihydrogen phosphate

C11H19O4P — CID 174578012

IUPAC(5,5-dimethyl-2-propan-2-ylcyclohexa-1,3-dien-1-yl) dihydrogen phosphate
SMILESCC(C)C1=C(OP(=O)(O)O)CC(C)(C)C=C1
InChIInChI=1S/C11H19O4P/c1-8(2)9-5-6-11(3,4)7-10(9)15-16(12,13)14/h5-6,8H,7H2,1-4H3,(H2,12,13,14)
InChIKeyRJIKOQPBNIRNIY-UHFFFAOYSA-N
MW246.24 g/mol
LogP2.99
Rot. Bonds3

About (5,5-dimethyl-2-propan-2-ylcyclohexa-1,3-dien-1-yl) dihydrogen phosphate

(5,5-dimethyl-2-propan-2-ylcyclohexa-1,3-dien-1-yl) dihydrogen phosphate (PubChem CID 174578012) has the molecular formula C11H19O4P and a molecular weight of 246.24 g/mol. Its IUPAC name is (5,5-dimethyl-2-propan-2-ylcyclohexa-1,3-dien-1-yl) dihydrogen phosphate.

Molecular Properties

Compound Name(5,5-dimethyl-2-propan-2-ylcyclohexa-1,3-dien-1-yl) dihydrogen phosphate
PubChem CID174578012
Molecular FormulaC11H19O4P
Molecular Weight246.24 g/mol
Exact Mass246.10
IUPAC Name(5,5-dimethyl-2-propan-2-ylcyclohexa-1,3-dien-1-yl) dihydrogen phosphate
SMILESCC(C)C1=C(OP(=O)(O)O)CC(C)(C)C=C1
InChIInChI=1S/C11H19O4P/c1-8(2)9-5-6-11(3,4)7-10(9)15-16(12,13)14/h5-6,8H,7H2,1-4H3,(H2,12,13,14)
InChIKeyRJIKOQPBNIRNIY-UHFFFAOYSA-N
XLogP2.99
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.24
LogP ≤ 52.99
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 (5,5-dimethyl-2-propan-2-ylcyclohexa-1,3-dien-1-yl) dihydrogen phosphate?
The IUPAC name of (5,5-dimethyl-2-propan-2-ylcyclohexa-1,3-dien-1-yl) dihydrogen phosphate (CID 174578012) is (5,5-dimethyl-2-propan-2-ylcyclohexa-1,3-dien-1-yl) dihydrogen phosphate.
What is the SMILES notation for (5,5-dimethyl-2-propan-2-ylcyclohexa-1,3-dien-1-yl) dihydrogen phosphate?
The canonical SMILES for (5,5-dimethyl-2-propan-2-ylcyclohexa-1,3-dien-1-yl) dihydrogen phosphate is CC(C)C1=C(OP(=O)(O)O)CC(C)(C)C=C1.
What is the InChIKey of (5,5-dimethyl-2-propan-2-ylcyclohexa-1,3-dien-1-yl) dihydrogen phosphate?
The InChIKey is RJIKOQPBNIRNIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19O4P/c1-8(2)9-5-6-11(3,4)7-10(9)15-16(12,13)14/h5-6,8H,7H2,1-4H3,(H2,12,13,14).
What are the key properties of (5,5-dimethyl-2-propan-2-ylcyclohexa-1,3-dien-1-yl) dihydrogen phosphate?
(5,5-dimethyl-2-propan-2-ylcyclohexa-1,3-dien-1-yl) dihydrogen phosphate has a molecular weight of 246.24 g/mol, XLogP of 2.99, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5,5-dimethyl-2-propan-2-ylcyclohexa-1,3-dien-1-yl) dihydrogen phosphate is sourced from PubChem (CID 174578012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).