(1-propan-2-ylcyclohexa-2,4-dien-1-yl) dihydrogen phosphate

C9H15O4P — CID 141098914

IUPAC(1-propan-2-ylcyclohexa-2,4-dien-1-yl) dihydrogen phosphate
SMILESCC(C)C1(OP(=O)(O)O)C=CC=CC1
InChIInChI=1S/C9H15O4P/c1-8(2)9(13-14(10,11)12)6-4-3-5-7-9/h3-6,8H,7H2,1-2H3,(H2,10,11,12)
InChIKeyOJCAYQIHEVASPR-UHFFFAOYSA-N
MW218.19 g/mol
LogP2.01
Rot. Bonds3

About (1-propan-2-ylcyclohexa-2,4-dien-1-yl) dihydrogen phosphate

(1-propan-2-ylcyclohexa-2,4-dien-1-yl) dihydrogen phosphate (PubChem CID 141098914) has the molecular formula C9H15O4P and a molecular weight of 218.19 g/mol. Its IUPAC name is (1-propan-2-ylcyclohexa-2,4-dien-1-yl) dihydrogen phosphate.

Molecular Properties

Compound Name(1-propan-2-ylcyclohexa-2,4-dien-1-yl) dihydrogen phosphate
PubChem CID141098914
Molecular FormulaC9H15O4P
Molecular Weight218.19 g/mol
Exact Mass218.07
IUPAC Name(1-propan-2-ylcyclohexa-2,4-dien-1-yl) dihydrogen phosphate
SMILESCC(C)C1(OP(=O)(O)O)C=CC=CC1
InChIInChI=1S/C9H15O4P/c1-8(2)9(13-14(10,11)12)6-4-3-5-7-9/h3-6,8H,7H2,1-2H3,(H2,10,11,12)
InChIKeyOJCAYQIHEVASPR-UHFFFAOYSA-N
XLogP2.01
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.19
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-(2-methylpropoxy)-5-propan-2-ylcyclohexa-1,3-diene
CID 139301707
[1-[1-[1-(1-acetyloxycyclohexa-2,4-dien-1-yl)ethyldiazenyl]ethyl]cyclohexa-2,4-dien-1-yl] acetate
CID 70023797
1-(1-methoxycyclohexa-2,4-dien-1-yl)ethanamine
CID 22011035
(1-butylcyclohexa-2,4-dien-1-yl)phosphonic acid
CID 150403255
(1-octylcyclohexa-2,4-dien-1-yl)phosphonic acid
CID 171390693
spiro[4.5]deca-1,3,7,9-tetraene
CID 59741992
1-(1-hydroxy-2-methylpropyl)cyclohexa-2,4-dien-1-ol
CID 67785895
2-(1-methylcyclohexa-2,4-dien-1-yl)ethyl 2-methylpropanoate
CID 146279354
dimethyl cyclohexa-2,4-diene-1,1-dicarboxylate
CID 12865894
2-hydroxy-2-methyl-1-(1-propan-2-ylcyclohexa-2,4-dien-1-yl)propan-1-one
CID 70423726
[1-(dimethoxymethyl)cyclohexa-2,4-dien-1-yl]oxybenzene
CID 68786800
1-(dimethoxyphosphorylmethyl)cyclohexa-2,4-dien-1-amine
CID 86734614

Frequently Asked Questions

What is the IUPAC name of (1-propan-2-ylcyclohexa-2,4-dien-1-yl) dihydrogen phosphate?
The IUPAC name of (1-propan-2-ylcyclohexa-2,4-dien-1-yl) dihydrogen phosphate (CID 141098914) is (1-propan-2-ylcyclohexa-2,4-dien-1-yl) dihydrogen phosphate.
What is the SMILES notation for (1-propan-2-ylcyclohexa-2,4-dien-1-yl) dihydrogen phosphate?
The canonical SMILES for (1-propan-2-ylcyclohexa-2,4-dien-1-yl) dihydrogen phosphate is CC(C)C1(OP(=O)(O)O)C=CC=CC1.
What is the InChIKey of (1-propan-2-ylcyclohexa-2,4-dien-1-yl) dihydrogen phosphate?
The InChIKey is OJCAYQIHEVASPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15O4P/c1-8(2)9(13-14(10,11)12)6-4-3-5-7-9/h3-6,8H,7H2,1-2H3,(H2,10,11,12).
What are the key properties of (1-propan-2-ylcyclohexa-2,4-dien-1-yl) dihydrogen phosphate?
(1-propan-2-ylcyclohexa-2,4-dien-1-yl) dihydrogen phosphate has a molecular weight of 218.19 g/mol, XLogP of 2.01, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-propan-2-ylcyclohexa-2,4-dien-1-yl) dihydrogen phosphate is sourced from PubChem (CID 141098914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).