3-[3,5-bis(2-methylbutan-2-yl)phenyl]propyl dihydrogen phosphate

C19H33O4P — CID 154429330

IUPAC3-[3,5-bis(2-methylbutan-2-yl)phenyl]propyl dihydrogen phosphate
SMILESCCC(C)(C)c1cc(CCCOP(=O)(O)O)cc(C(C)(C)CC)c1
InChIInChI=1S/C19H33O4P/c1-7-18(3,4)16-12-15(10-9-11-23-24(20,21)22)13-17(14-16)19(5,6)8-2/h12-14H,7-11H2,1-6H3,(H2,20,21,22)
InChIKeyUMMWKVWDMXMUGI-UHFFFAOYSA-N
MW356.44 g/mol
LogP5.10
Rot. Bonds9

About 3-[3,5-bis(2-methylbutan-2-yl)phenyl]propyl dihydrogen phosphate

3-[3,5-bis(2-methylbutan-2-yl)phenyl]propyl dihydrogen phosphate (PubChem CID 154429330) has the molecular formula C19H33O4P and a molecular weight of 356.44 g/mol. Its IUPAC name is 3-[3,5-bis(2-methylbutan-2-yl)phenyl]propyl dihydrogen phosphate.

Molecular Properties

Compound Name3-[3,5-bis(2-methylbutan-2-yl)phenyl]propyl dihydrogen phosphate
PubChem CID154429330
Molecular FormulaC19H33O4P
Molecular Weight356.44 g/mol
Exact Mass356.21
IUPAC Name3-[3,5-bis(2-methylbutan-2-yl)phenyl]propyl dihydrogen phosphate
SMILESCCC(C)(C)c1cc(CCCOP(=O)(O)O)cc(C(C)(C)CC)c1
InChIInChI=1S/C19H33O4P/c1-7-18(3,4)16-12-15(10-9-11-23-24(20,21)22)13-17(14-16)19(5,6)8-2/h12-14H,7-11H2,1-6H3,(H2,20,21,22)
InChIKeyUMMWKVWDMXMUGI-UHFFFAOYSA-N
XLogP5.10
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.44
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3,5-bis(2-methylbutan-2-yl)phenyl]propyl dihydrogen phosphate?
The IUPAC name of 3-[3,5-bis(2-methylbutan-2-yl)phenyl]propyl dihydrogen phosphate (CID 154429330) is 3-[3,5-bis(2-methylbutan-2-yl)phenyl]propyl dihydrogen phosphate.
What is the SMILES notation for 3-[3,5-bis(2-methylbutan-2-yl)phenyl]propyl dihydrogen phosphate?
The canonical SMILES for 3-[3,5-bis(2-methylbutan-2-yl)phenyl]propyl dihydrogen phosphate is CCC(C)(C)c1cc(CCCOP(=O)(O)O)cc(C(C)(C)CC)c1.
What is the InChIKey of 3-[3,5-bis(2-methylbutan-2-yl)phenyl]propyl dihydrogen phosphate?
The InChIKey is UMMWKVWDMXMUGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33O4P/c1-7-18(3,4)16-12-15(10-9-11-23-24(20,21)22)13-17(14-16)19(5,6)8-2/h12-14H,7-11H2,1-6H3,(H2,20,21,22).
What are the key properties of 3-[3,5-bis(2-methylbutan-2-yl)phenyl]propyl dihydrogen phosphate?
3-[3,5-bis(2-methylbutan-2-yl)phenyl]propyl dihydrogen phosphate has a molecular weight of 356.44 g/mol, XLogP of 5.10, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-bis(2-methylbutan-2-yl)phenyl]propyl dihydrogen phosphate is sourced from PubChem (CID 154429330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).