3-[methoxy(methyl)phosphoryl]oxy-5-(2-methyloctan-2-yl)-2-(5-methyl-2-prop-1-en-2-ylphenyl)phenol

C27H39O4P — CID 155575872

IUPAC3-[methoxy(methyl)phosphoryl]oxy-5-(2-methyloctan-2-yl)-2-(5-methyl-2-prop-1-en-2-ylphenyl)phenol
SMILESC=C(C)c1ccc(C)cc1-c1c(O)cc(C(C)(C)CCCCCC)cc1OP(C)(=O)OC
InChIInChI=1S/C27H39O4P/c1-9-10-11-12-15-27(5,6)21-17-24(28)26(25(18-21)31-32(8,29)30-7)23-16-20(4)13-14-22(23)19(2)3/h13-14,16-18,28H,2,9-12,15H2,1,3-8H3
InChIKeyCSLVOMRTZSDXGU-UHFFFAOYSA-N
MW458.58 g/mol
LogP8.50
Rot. Bonds11

About 3-[methoxy(methyl)phosphoryl]oxy-5-(2-methyloctan-2-yl)-2-(5-methyl-2-prop-1-en-2-ylphenyl)phenol

3-[methoxy(methyl)phosphoryl]oxy-5-(2-methyloctan-2-yl)-2-(5-methyl-2-prop-1-en-2-ylphenyl)phenol (PubChem CID 155575872) has the molecular formula C27H39O4P and a molecular weight of 458.58 g/mol. Its IUPAC name is 3-[methoxy(methyl)phosphoryl]oxy-5-(2-methyloctan-2-yl)-2-(5-methyl-2-prop-1-en-2-ylphenyl)phenol.

Molecular Properties

Compound Name3-[methoxy(methyl)phosphoryl]oxy-5-(2-methyloctan-2-yl)-2-(5-methyl-2-prop-1-en-2-ylphenyl)phenol
PubChem CID155575872
Molecular FormulaC27H39O4P
Molecular Weight458.58 g/mol
Exact Mass458.26
IUPAC Name3-[methoxy(methyl)phosphoryl]oxy-5-(2-methyloctan-2-yl)-2-(5-methyl-2-prop-1-en-2-ylphenyl)phenol
SMILESC=C(C)c1ccc(C)cc1-c1c(O)cc(C(C)(C)CCCCCC)cc1OP(C)(=O)OC
InChIInChI=1S/C27H39O4P/c1-9-10-11-12-15-27(5,6)21-17-24(28)26(25(18-21)31-32(8,29)30-7)23-16-20(4)13-14-22(23)19(2)3/h13-14,16-18,28H,2,9-12,15H2,1,3-8H3
InChIKeyCSLVOMRTZSDXGU-UHFFFAOYSA-N
XLogP8.50
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.58
LogP ≤ 58.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[methoxy(methyl)phosphoryl]oxy-5-(2-methyloctan-2-yl)-2-(5-methyl-2-prop-1-en-2-ylphenyl)phenol?
The IUPAC name of 3-[methoxy(methyl)phosphoryl]oxy-5-(2-methyloctan-2-yl)-2-(5-methyl-2-prop-1-en-2-ylphenyl)phenol (CID 155575872) is 3-[methoxy(methyl)phosphoryl]oxy-5-(2-methyloctan-2-yl)-2-(5-methyl-2-prop-1-en-2-ylphenyl)phenol.
What is the SMILES notation for 3-[methoxy(methyl)phosphoryl]oxy-5-(2-methyloctan-2-yl)-2-(5-methyl-2-prop-1-en-2-ylphenyl)phenol?
The canonical SMILES for 3-[methoxy(methyl)phosphoryl]oxy-5-(2-methyloctan-2-yl)-2-(5-methyl-2-prop-1-en-2-ylphenyl)phenol is C=C(C)c1ccc(C)cc1-c1c(O)cc(C(C)(C)CCCCCC)cc1OP(C)(=O)OC.
What is the InChIKey of 3-[methoxy(methyl)phosphoryl]oxy-5-(2-methyloctan-2-yl)-2-(5-methyl-2-prop-1-en-2-ylphenyl)phenol?
The InChIKey is CSLVOMRTZSDXGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39O4P/c1-9-10-11-12-15-27(5,6)21-17-24(28)26(25(18-21)31-32(8,29)30-7)23-16-20(4)13-14-22(23)19(2)3/h13-14,16-18,28H,2,9-12,15H2,1,3-8H3.
What are the key properties of 3-[methoxy(methyl)phosphoryl]oxy-5-(2-methyloctan-2-yl)-2-(5-methyl-2-prop-1-en-2-ylphenyl)phenol?
3-[methoxy(methyl)phosphoryl]oxy-5-(2-methyloctan-2-yl)-2-(5-methyl-2-prop-1-en-2-ylphenyl)phenol has a molecular weight of 458.58 g/mol, XLogP of 8.50, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methoxy(methyl)phosphoryl]oxy-5-(2-methyloctan-2-yl)-2-(5-methyl-2-prop-1-en-2-ylphenyl)phenol is sourced from PubChem (CID 155575872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).