bis[(2S)-2-methylbutyl] (5-methylcyclohexa-1,5-dien-1-yl) phosphate

C17H31O4P — CID 10381975

IUPACbis[(2S)-2-methylbutyl] (5-methylcyclohexa-1,5-dien-1-yl) phosphate
SMILESCC[C@H](C)COP(=O)(OC[C@@H](C)CC)OC1=CCCC(C)=C1
InChIInChI=1S/C17H31O4P/c1-6-14(3)12-19-22(18,20-13-15(4)7-2)21-17-10-8-9-16(5)11-17/h10-11,14-15H,6-9,12-13H2,1-5H3/t14-,15-/m0/s1
InChIKeyOCZLXKBEYCMMMN-GJZGRUSLSA-N
MW330.40 g/mol
LogP5.86
Rot. Bonds10

About bis[(2S)-2-methylbutyl] (5-methylcyclohexa-1,5-dien-1-yl) phosphate

bis[(2S)-2-methylbutyl] (5-methylcyclohexa-1,5-dien-1-yl) phosphate (PubChem CID 10381975) has the molecular formula C17H31O4P and a molecular weight of 330.40 g/mol. Its IUPAC name is bis[(2S)-2-methylbutyl] (5-methylcyclohexa-1,5-dien-1-yl) phosphate.

Molecular Properties

Compound Namebis[(2S)-2-methylbutyl] (5-methylcyclohexa-1,5-dien-1-yl) phosphate
PubChem CID10381975
Molecular FormulaC17H31O4P
Molecular Weight330.40 g/mol
Exact Mass330.20
IUPAC Namebis[(2S)-2-methylbutyl] (5-methylcyclohexa-1,5-dien-1-yl) phosphate
SMILESCC[C@H](C)COP(=O)(OC[C@@H](C)CC)OC1=CCCC(C)=C1
InChIInChI=1S/C17H31O4P/c1-6-14(3)12-19-22(18,20-13-15(4)7-2)21-17-10-8-9-16(5)11-17/h10-11,14-15H,6-9,12-13H2,1-5H3/t14-,15-/m0/s1
InChIKeyOCZLXKBEYCMMMN-GJZGRUSLSA-N
XLogP5.86
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.40
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis[(2S)-2-methylbutyl] (5-methylcyclohexa-1,5-dien-1-yl) phosphate?
The IUPAC name of bis[(2S)-2-methylbutyl] (5-methylcyclohexa-1,5-dien-1-yl) phosphate (CID 10381975) is bis[(2S)-2-methylbutyl] (5-methylcyclohexa-1,5-dien-1-yl) phosphate.
What is the SMILES notation for bis[(2S)-2-methylbutyl] (5-methylcyclohexa-1,5-dien-1-yl) phosphate?
The canonical SMILES for bis[(2S)-2-methylbutyl] (5-methylcyclohexa-1,5-dien-1-yl) phosphate is CC[C@H](C)COP(=O)(OC[C@@H](C)CC)OC1=CCCC(C)=C1.
What is the InChIKey of bis[(2S)-2-methylbutyl] (5-methylcyclohexa-1,5-dien-1-yl) phosphate?
The InChIKey is OCZLXKBEYCMMMN-GJZGRUSLSA-N. The full InChI is InChI=1S/C17H31O4P/c1-6-14(3)12-19-22(18,20-13-15(4)7-2)21-17-10-8-9-16(5)11-17/h10-11,14-15H,6-9,12-13H2,1-5H3/t14-,15-/m0/s1.
What are the key properties of bis[(2S)-2-methylbutyl] (5-methylcyclohexa-1,5-dien-1-yl) phosphate?
bis[(2S)-2-methylbutyl] (5-methylcyclohexa-1,5-dien-1-yl) phosphate has a molecular weight of 330.40 g/mol, XLogP of 5.86, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(2S)-2-methylbutyl] (5-methylcyclohexa-1,5-dien-1-yl) phosphate is sourced from PubChem (CID 10381975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).