butyl dihydrogen phosphate;(3-methylphenyl) N-methylcarbamate

C13H22NO6P — CID 67592922

IUPACbutyl dihydrogen phosphate;(3-methylphenyl) N-methylcarbamate
SMILESCCCCOP(=O)(O)O.CNC(=O)Oc1cccc(C)c1
InChIInChI=1S/C9H11NO2.C4H11O4P/c1-7-4-3-5-8(6-7)12-9(11)10-2;1-2-3-4-8-9(5,6)7/h3-6H,1-2H3,(H,10,11);2-4H2,1H3,(H2,5,6,7)
InChIKeyYJFZYYSFPRCAEF-UHFFFAOYSA-N
MW319.29 g/mol
LogP2.61
Rot. Bonds5

About butyl dihydrogen phosphate;(3-methylphenyl) N-methylcarbamate

butyl dihydrogen phosphate;(3-methylphenyl) N-methylcarbamate (PubChem CID 67592922) has the molecular formula C13H22NO6P and a molecular weight of 319.29 g/mol. Its IUPAC name is butyl dihydrogen phosphate;(3-methylphenyl) N-methylcarbamate.

Molecular Properties

Compound Namebutyl dihydrogen phosphate;(3-methylphenyl) N-methylcarbamate
PubChem CID67592922
Molecular FormulaC13H22NO6P
Molecular Weight319.29 g/mol
Exact Mass319.12
IUPAC Namebutyl dihydrogen phosphate;(3-methylphenyl) N-methylcarbamate
SMILESCCCCOP(=O)(O)O.CNC(=O)Oc1cccc(C)c1
InChIInChI=1S/C9H11NO2.C4H11O4P/c1-7-4-3-5-8(6-7)12-9(11)10-2;1-2-3-4-8-9(5,6)7/h3-6H,1-2H3,(H,10,11);2-4H2,1H3,(H2,5,6,7)
InChIKeyYJFZYYSFPRCAEF-UHFFFAOYSA-N
XLogP2.61
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.29
LogP ≤ 52.61
H-Bond Donors ≤ 53
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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Related Compounds

2-methylpentyl dihydrogen phosphate;(3-methylphenyl) N-methylcarbamate
CID 69157516
methanedisulfonic acid;(3-methylphenyl) N-methylcarbamate
CID 88837108
[3-(butoxycarbonylamino)phenyl] N-methylcarbamate
CID 134105211
(3-methylphenyl) N-[2-(methylamino)ethyl]carbamate
CID 83820443
(3-methylphenyl) 4-butoxybenzoate
CID 23011521
(4-docosoxyphenyl) N-methylcarbamate
CID 172715138
1-O-hexyl 4-O-(3-methylphenyl) butanedioate
CID 91702060
butyl dihydrogen phosphate;methanamine;naphthalene
CID 159050884
azane;butyl dihydrogen phosphate
CID 173333807
(3-methylphenyl) N-benzoylcarbamate
CID 790837
bis(3-methylphenyl) pentanedioate
CID 70246036
1-O-heptyl 10-O-(3-methylphenyl) decanedioate
CID 91704301

Frequently Asked Questions

What is the IUPAC name of butyl dihydrogen phosphate;(3-methylphenyl) N-methylcarbamate?
The IUPAC name of butyl dihydrogen phosphate;(3-methylphenyl) N-methylcarbamate (CID 67592922) is butyl dihydrogen phosphate;(3-methylphenyl) N-methylcarbamate.
What is the SMILES notation for butyl dihydrogen phosphate;(3-methylphenyl) N-methylcarbamate?
The canonical SMILES for butyl dihydrogen phosphate;(3-methylphenyl) N-methylcarbamate is CCCCOP(=O)(O)O.CNC(=O)Oc1cccc(C)c1.
What is the InChIKey of butyl dihydrogen phosphate;(3-methylphenyl) N-methylcarbamate?
The InChIKey is YJFZYYSFPRCAEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2.C4H11O4P/c1-7-4-3-5-8(6-7)12-9(11)10-2;1-2-3-4-8-9(5,6)7/h3-6H,1-2H3,(H,10,11);2-4H2,1H3,(H2,5,6,7).
What are the key properties of butyl dihydrogen phosphate;(3-methylphenyl) N-methylcarbamate?
butyl dihydrogen phosphate;(3-methylphenyl) N-methylcarbamate has a molecular weight of 319.29 g/mol, XLogP of 2.61, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl dihydrogen phosphate;(3-methylphenyl) N-methylcarbamate is sourced from PubChem (CID 67592922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).