2-methylpentyl dihydrogen phosphate;(3-methylphenyl) N-methylcarbamate

C15H26NO6P — CID 69157516

IUPAC2-methylpentyl dihydrogen phosphate;(3-methylphenyl) N-methylcarbamate
SMILESCCCC(C)COP(=O)(O)O.CNC(=O)Oc1cccc(C)c1
InChIInChI=1S/C9H11NO2.C6H15O4P/c1-7-4-3-5-8(6-7)12-9(11)10-2;1-3-4-6(2)5-10-11(7,8)9/h3-6H,1-2H3,(H,10,11);6H,3-5H2,1-2H3,(H2,7,8,9)
InChIKeyODDOVLGLLMFLLF-UHFFFAOYSA-N
MW347.35 g/mol
LogP3.25
Rot. Bonds6

About 2-methylpentyl dihydrogen phosphate;(3-methylphenyl) N-methylcarbamate

2-methylpentyl dihydrogen phosphate;(3-methylphenyl) N-methylcarbamate (PubChem CID 69157516) has the molecular formula C15H26NO6P and a molecular weight of 347.35 g/mol. Its IUPAC name is 2-methylpentyl dihydrogen phosphate;(3-methylphenyl) N-methylcarbamate.

Molecular Properties

Compound Name2-methylpentyl dihydrogen phosphate;(3-methylphenyl) N-methylcarbamate
PubChem CID69157516
Molecular FormulaC15H26NO6P
Molecular Weight347.35 g/mol
Exact Mass347.15
IUPAC Name2-methylpentyl dihydrogen phosphate;(3-methylphenyl) N-methylcarbamate
SMILESCCCC(C)COP(=O)(O)O.CNC(=O)Oc1cccc(C)c1
InChIInChI=1S/C9H11NO2.C6H15O4P/c1-7-4-3-5-8(6-7)12-9(11)10-2;1-3-4-6(2)5-10-11(7,8)9/h3-6H,1-2H3,(H,10,11);6H,3-5H2,1-2H3,(H2,7,8,9)
InChIKeyODDOVLGLLMFLLF-UHFFFAOYSA-N
XLogP3.25
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.35
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

butyl dihydrogen phosphate;(3-methylphenyl) N-methylcarbamate
CID 67592922
methanedisulfonic acid;(3-methylphenyl) N-methylcarbamate
CID 88837108
(3-methylphenyl) N-[2-(methylamino)ethyl]carbamate
CID 83820443
(3-methylphenyl) 4-methylpentanoate
CID 78776851
(3-methylphenyl) N-benzoylcarbamate
CID 790837
N-methyl-2-(3-methylphenoxy)acetamide
CID 15943355
(3,5-dimethylphenyl) N-methylcarbamate
CID 17563
(3-chlorophenyl) N-pentan-2-ylcarbamate
CID 174677253
N-methyl-2-[3-(2-methylpentylamino)phenoxy]acetamide
CID 43693343
(2R)-N-(methylcarbamoyl)-2-(3-methylphenoxy)propanamide
CID 7817429
(3-methylphenyl) N-(3-ethoxyphenyl)carbamate
CID 56690131
5-methyl-1-(3-methylphenoxy)octan-3-ol
CID 105089801

Frequently Asked Questions

What is the IUPAC name of 2-methylpentyl dihydrogen phosphate;(3-methylphenyl) N-methylcarbamate?
The IUPAC name of 2-methylpentyl dihydrogen phosphate;(3-methylphenyl) N-methylcarbamate (CID 69157516) is 2-methylpentyl dihydrogen phosphate;(3-methylphenyl) N-methylcarbamate.
What is the SMILES notation for 2-methylpentyl dihydrogen phosphate;(3-methylphenyl) N-methylcarbamate?
The canonical SMILES for 2-methylpentyl dihydrogen phosphate;(3-methylphenyl) N-methylcarbamate is CCCC(C)COP(=O)(O)O.CNC(=O)Oc1cccc(C)c1.
What is the InChIKey of 2-methylpentyl dihydrogen phosphate;(3-methylphenyl) N-methylcarbamate?
The InChIKey is ODDOVLGLLMFLLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2.C6H15O4P/c1-7-4-3-5-8(6-7)12-9(11)10-2;1-3-4-6(2)5-10-11(7,8)9/h3-6H,1-2H3,(H,10,11);6H,3-5H2,1-2H3,(H2,7,8,9).
What are the key properties of 2-methylpentyl dihydrogen phosphate;(3-methylphenyl) N-methylcarbamate?
2-methylpentyl dihydrogen phosphate;(3-methylphenyl) N-methylcarbamate has a molecular weight of 347.35 g/mol, XLogP of 3.25, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpentyl dihydrogen phosphate;(3-methylphenyl) N-methylcarbamate is sourced from PubChem (CID 69157516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).