bis(cyclohex-3-en-1-ylmethyl) (4-methylphenyl) phosphate

C21H29O4P — CID 141187341

IUPACbis(cyclohex-3-en-1-ylmethyl) (4-methylphenyl) phosphate
SMILESCc1ccc(OP(=O)(OCC2CC=CCC2)OCC2CC=CCC2)cc1
InChIInChI=1S/C21H29O4P/c1-18-12-14-21(15-13-18)25-26(22,23-16-19-8-4-2-5-9-19)24-17-20-10-6-3-7-11-20/h2-4,6,12-15,19-20H,5,7-11,16-17H2,1H3
InChIKeyZGZXAPAZIQVBIF-UHFFFAOYSA-N
MW376.43 g/mol
LogP6.23
Rot. Bonds8

About bis(cyclohex-3-en-1-ylmethyl) (4-methylphenyl) phosphate

bis(cyclohex-3-en-1-ylmethyl) (4-methylphenyl) phosphate (PubChem CID 141187341) has the molecular formula C21H29O4P and a molecular weight of 376.43 g/mol. Its IUPAC name is bis(cyclohex-3-en-1-ylmethyl) (4-methylphenyl) phosphate.

Molecular Properties

Compound Namebis(cyclohex-3-en-1-ylmethyl) (4-methylphenyl) phosphate
PubChem CID141187341
Molecular FormulaC21H29O4P
Molecular Weight376.43 g/mol
Exact Mass376.18
IUPAC Namebis(cyclohex-3-en-1-ylmethyl) (4-methylphenyl) phosphate
SMILESCc1ccc(OP(=O)(OCC2CC=CCC2)OCC2CC=CCC2)cc1
InChIInChI=1S/C21H29O4P/c1-18-12-14-21(15-13-18)25-26(22,23-16-19-8-4-2-5-9-19)24-17-20-10-6-3-7-11-20/h2-4,6,12-15,19-20H,5,7-11,16-17H2,1H3
InChIKeyZGZXAPAZIQVBIF-UHFFFAOYSA-N
XLogP6.23
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.43
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-[[(1R)-cyclohex-3-en-1-yl]methoxy]phenyl]methyl]-N-cyclopropyl-4-methylbenzamide
CID 26348614
cyclohex-3-en-1-ylmethoxy(ethenyl)phosphinic acid
CID 87155995
2-[(1R)-cyclohex-3-en-1-yl]-1-(4-methylphenyl)ethanone
CID 162401384
bis(cyclohex-3-en-1-ylmethoxy)phosphoryl-(2-methylphenyl)methanone
CID 87155053
8-bis(4-methylphenoxy)phosphoryloxyoctyl bis(4-methylphenyl) phosphate
CID 118862448
alumane;tris(4-methylphenyl) phosphate
CID 174515145
CID 67928069
CID 67928069
didodecyl (4-methylphenyl) phosphate
CID 22637276
potassium;tris(4-methylphenyl) phosphate;hydroxide
CID 174496858
5-[(4-methylphenyl)methyl]cycloheptene
CID 142080732
bromosilver;tris(4-methylphenyl) phosphate
CID 160750734
(4R)-4-(methoxymethyl)cyclohexene
CID 124567710

Frequently Asked Questions

What is the IUPAC name of bis(cyclohex-3-en-1-ylmethyl) (4-methylphenyl) phosphate?
The IUPAC name of bis(cyclohex-3-en-1-ylmethyl) (4-methylphenyl) phosphate (CID 141187341) is bis(cyclohex-3-en-1-ylmethyl) (4-methylphenyl) phosphate.
What is the SMILES notation for bis(cyclohex-3-en-1-ylmethyl) (4-methylphenyl) phosphate?
The canonical SMILES for bis(cyclohex-3-en-1-ylmethyl) (4-methylphenyl) phosphate is Cc1ccc(OP(=O)(OCC2CC=CCC2)OCC2CC=CCC2)cc1.
What is the InChIKey of bis(cyclohex-3-en-1-ylmethyl) (4-methylphenyl) phosphate?
The InChIKey is ZGZXAPAZIQVBIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29O4P/c1-18-12-14-21(15-13-18)25-26(22,23-16-19-8-4-2-5-9-19)24-17-20-10-6-3-7-11-20/h2-4,6,12-15,19-20H,5,7-11,16-17H2,1H3.
What are the key properties of bis(cyclohex-3-en-1-ylmethyl) (4-methylphenyl) phosphate?
bis(cyclohex-3-en-1-ylmethyl) (4-methylphenyl) phosphate has a molecular weight of 376.43 g/mol, XLogP of 6.23, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(cyclohex-3-en-1-ylmethyl) (4-methylphenyl) phosphate is sourced from PubChem (CID 141187341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).