(1,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl) dihydrogen phosphate

C14H17O4P — CID 140970624

IUPAC(1,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl) dihydrogen phosphate
SMILESCC1C(c2ccccc2)=CC=CC1(C)OP(=O)(O)O
InChIInChI=1S/C14H17O4P/c1-11-13(12-7-4-3-5-8-12)9-6-10-14(11,2)18-19(15,16)17/h3-11H,1-2H3,(H2,15,16,17)
InChIKeyZUMSQLNQPJAMDX-UHFFFAOYSA-N
MW280.26 g/mol
LogP3.14
Rot. Bonds3

About (1,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl) dihydrogen phosphate

(1,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl) dihydrogen phosphate (PubChem CID 140970624) has the molecular formula C14H17O4P and a molecular weight of 280.26 g/mol. Its IUPAC name is (1,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl) dihydrogen phosphate.

Molecular Properties

Compound Name(1,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl) dihydrogen phosphate
PubChem CID140970624
Molecular FormulaC14H17O4P
Molecular Weight280.26 g/mol
Exact Mass280.09
IUPAC Name(1,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl) dihydrogen phosphate
SMILESCC1C(c2ccccc2)=CC=CC1(C)OP(=O)(O)O
InChIInChI=1S/C14H17O4P/c1-11-13(12-7-4-3-5-8-12)9-6-10-14(11,2)18-19(15,16)17/h3-11H,1-2H3,(H2,15,16,17)
InChIKeyZUMSQLNQPJAMDX-UHFFFAOYSA-N
XLogP3.14
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.26
LogP ≤ 53.14
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

(1,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl) hydrogen carbonate
CID 140998474
[1-(3-chloropropoxy)-6-methyl-5-phenylcyclohexa-2,4-dien-1-yl]methanol
CID 175341325
1,6-dimethoxy-5-phenylcyclohexa-2,4-dien-1-amine
CID 174700533
6,6-dichloro-2-phenylcyclohexa-2,4-dien-1-amine;hydrochloride
CID 174538534
[6-methyl-1-(2-morpholin-4-ylethoxy)-5-phenylcyclohexa-2,4-dien-1-yl]methanol
CID 175341136
dimethyl (1S,2R)-3,6-diphenylcyclohexa-3,5-diene-1,2-dicarboxylate
CID 10665399
3-phenyl-2H-pyran-2-carboxamide
CID 150705883
chlorobenzene;chloro dihydrogen phosphate
CID 67722958
3,4-diphenylbenzene-1,2-diamine;phosphoric acid
CID 163364903
(6-chloro-6-fluoro-2-phenylcyclohexa-2,4-dien-1-yl)carbamic acid
CID 68832498
(2-phenylphenyl) dihydrogen phosphate
CID 19371408
(5,5-dimethylcyclopenta-1,3-dien-1-yl)benzene
CID 140580358

Frequently Asked Questions

What is the IUPAC name of (1,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl) dihydrogen phosphate?
The IUPAC name of (1,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl) dihydrogen phosphate (CID 140970624) is (1,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl) dihydrogen phosphate.
What is the SMILES notation for (1,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl) dihydrogen phosphate?
The canonical SMILES for (1,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl) dihydrogen phosphate is CC1C(c2ccccc2)=CC=CC1(C)OP(=O)(O)O.
What is the InChIKey of (1,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl) dihydrogen phosphate?
The InChIKey is ZUMSQLNQPJAMDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17O4P/c1-11-13(12-7-4-3-5-8-12)9-6-10-14(11,2)18-19(15,16)17/h3-11H,1-2H3,(H2,15,16,17).
What are the key properties of (1,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl) dihydrogen phosphate?
(1,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl) dihydrogen phosphate has a molecular weight of 280.26 g/mol, XLogP of 3.14, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl) dihydrogen phosphate is sourced from PubChem (CID 140970624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).