[3,5-dimethyl-2-[2-methyl-4-(methylamino)pent-4-en-2-yl]phenyl] dihydrogen phosphate

C15H24NO4P — CID 89417723

IUPAC[3,5-dimethyl-2-[2-methyl-4-(methylamino)pent-4-en-2-yl]phenyl] dihydrogen phosphate
SMILESC=C(CC(C)(C)c1c(C)cc(C)cc1OP(=O)(O)O)NC
InChIInChI=1S/C15H24NO4P/c1-10-7-11(2)14(13(8-10)20-21(17,18)19)15(4,5)9-12(3)16-6/h7-8,16H,3,9H2,1-2,4-6H3,(H2,17,18,19)
InChIKeyBEEYDBJHTRBBFH-UHFFFAOYSA-N
MW313.33 g/mol
LogP3.18
Rot. Bonds6

About [3,5-dimethyl-2-[2-methyl-4-(methylamino)pent-4-en-2-yl]phenyl] dihydrogen phosphate

[3,5-dimethyl-2-[2-methyl-4-(methylamino)pent-4-en-2-yl]phenyl] dihydrogen phosphate (PubChem CID 89417723) has the molecular formula C15H24NO4P and a molecular weight of 313.33 g/mol. Its IUPAC name is [3,5-dimethyl-2-[2-methyl-4-(methylamino)pent-4-en-2-yl]phenyl] dihydrogen phosphate.

Molecular Properties

Compound Name[3,5-dimethyl-2-[2-methyl-4-(methylamino)pent-4-en-2-yl]phenyl] dihydrogen phosphate
PubChem CID89417723
Molecular FormulaC15H24NO4P
Molecular Weight313.33 g/mol
Exact Mass313.14
IUPAC Name[3,5-dimethyl-2-[2-methyl-4-(methylamino)pent-4-en-2-yl]phenyl] dihydrogen phosphate
SMILESC=C(CC(C)(C)c1c(C)cc(C)cc1OP(=O)(O)O)NC
InChIInChI=1S/C15H24NO4P/c1-10-7-11(2)14(13(8-10)20-21(17,18)19)15(4,5)9-12(3)16-6/h7-8,16H,3,9H2,1-2,4-6H3,(H2,17,18,19)
InChIKeyBEEYDBJHTRBBFH-UHFFFAOYSA-N
XLogP3.18
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.33
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3,5-dimethyl-2-[2-methyl-4-(methylamino)pent-4-en-2-yl]phenyl] dihydrogen phosphate?
The IUPAC name of [3,5-dimethyl-2-[2-methyl-4-(methylamino)pent-4-en-2-yl]phenyl] dihydrogen phosphate (CID 89417723) is [3,5-dimethyl-2-[2-methyl-4-(methylamino)pent-4-en-2-yl]phenyl] dihydrogen phosphate.
What is the SMILES notation for [3,5-dimethyl-2-[2-methyl-4-(methylamino)pent-4-en-2-yl]phenyl] dihydrogen phosphate?
The canonical SMILES for [3,5-dimethyl-2-[2-methyl-4-(methylamino)pent-4-en-2-yl]phenyl] dihydrogen phosphate is C=C(CC(C)(C)c1c(C)cc(C)cc1OP(=O)(O)O)NC.
What is the InChIKey of [3,5-dimethyl-2-[2-methyl-4-(methylamino)pent-4-en-2-yl]phenyl] dihydrogen phosphate?
The InChIKey is BEEYDBJHTRBBFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24NO4P/c1-10-7-11(2)14(13(8-10)20-21(17,18)19)15(4,5)9-12(3)16-6/h7-8,16H,3,9H2,1-2,4-6H3,(H2,17,18,19).
What are the key properties of [3,5-dimethyl-2-[2-methyl-4-(methylamino)pent-4-en-2-yl]phenyl] dihydrogen phosphate?
[3,5-dimethyl-2-[2-methyl-4-(methylamino)pent-4-en-2-yl]phenyl] dihydrogen phosphate has a molecular weight of 313.33 g/mol, XLogP of 3.18, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-dimethyl-2-[2-methyl-4-(methylamino)pent-4-en-2-yl]phenyl] dihydrogen phosphate is sourced from PubChem (CID 89417723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).