4-[deuteriooxy-[(2-methylpropan-2-yl)oxy]phosphoryl]butylbenzene

C14H23O3P — CID 58794554

IUPAC4-[deuteriooxy-[(2-methylpropan-2-yl)oxy]phosphoryl]butylbenzene
SMILES[2H]OP(=O)(CCCCc1ccccc1)OC(C)(C)C
InChIInChI=1S/C14H23O3P/c1-14(2,3)17-18(15,16)12-8-7-11-13-9-5-4-6-10-13/h4-6,9-10H,7-8,11-12H2,1-3H3,(H,15,16)/i/hD
InChIKeyNFLFIDWFKSERRQ-DYCDLGHISA-N
MW271.32 g/mol
LogP4.01
Rot. Bonds7

About 4-[deuteriooxy-[(2-methylpropan-2-yl)oxy]phosphoryl]butylbenzene

4-[deuteriooxy-[(2-methylpropan-2-yl)oxy]phosphoryl]butylbenzene (PubChem CID 58794554) has the molecular formula C14H23O3P and a molecular weight of 271.32 g/mol. Its IUPAC name is 4-[deuteriooxy-[(2-methylpropan-2-yl)oxy]phosphoryl]butylbenzene.

Molecular Properties

Compound Name4-[deuteriooxy-[(2-methylpropan-2-yl)oxy]phosphoryl]butylbenzene
PubChem CID58794554
Molecular FormulaC14H23O3P
Molecular Weight271.32 g/mol
Exact Mass271.14
IUPAC Name4-[deuteriooxy-[(2-methylpropan-2-yl)oxy]phosphoryl]butylbenzene
SMILES[2H]OP(=O)(CCCCc1ccccc1)OC(C)(C)C
InChIInChI=1S/C14H23O3P/c1-14(2,3)17-18(15,16)12-8-7-11-13-9-5-4-6-10-13/h4-6,9-10H,7-8,11-12H2,1-3H3,(H,15,16)/i/hD
InChIKeyNFLFIDWFKSERRQ-DYCDLGHISA-N
XLogP4.01
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

1-dimethoxyphosphoryl-5-phenylpentan-1-one
CID 118861235
tert-butyl 2-amino-2-(4-phenylbutylamino)acetate
CID 67596863
2-bromo-N,2-dimethyl-N-(4-phenylbutyl)propanamide
CID 114328216
2,2-dimethyl-7-phenylheptan-3-one
CID 13371233
2-methyl-2-(4-phenylbutyl)propanedioic acid
CID 22618855
tert-butyl 3-phenylpropyl carbonate
CID 24789021
4-[(2-methylpropan-2-yl)oxy]butylbenzene
CID 14937175
12-phenyldodecyl dihydrogen phosphate
CID 70388670
carbonic acid;pentylbenzene
CID 157127683
4-phenylbutylbenzene
CID 141301927
benzyl tert-butyl hydrogen phosphate
CID 140989025
(2-methyl-5-phenylpentan-2-yl) hydrogen carbonate
CID 150202343

Frequently Asked Questions

What is the IUPAC name of 4-[deuteriooxy-[(2-methylpropan-2-yl)oxy]phosphoryl]butylbenzene?
The IUPAC name of 4-[deuteriooxy-[(2-methylpropan-2-yl)oxy]phosphoryl]butylbenzene (CID 58794554) is 4-[deuteriooxy-[(2-methylpropan-2-yl)oxy]phosphoryl]butylbenzene.
What is the SMILES notation for 4-[deuteriooxy-[(2-methylpropan-2-yl)oxy]phosphoryl]butylbenzene?
The canonical SMILES for 4-[deuteriooxy-[(2-methylpropan-2-yl)oxy]phosphoryl]butylbenzene is [2H]OP(=O)(CCCCc1ccccc1)OC(C)(C)C.
What is the InChIKey of 4-[deuteriooxy-[(2-methylpropan-2-yl)oxy]phosphoryl]butylbenzene?
The InChIKey is NFLFIDWFKSERRQ-DYCDLGHISA-N. The full InChI is InChI=1S/C14H23O3P/c1-14(2,3)17-18(15,16)12-8-7-11-13-9-5-4-6-10-13/h4-6,9-10H,7-8,11-12H2,1-3H3,(H,15,16)/i/hD.
What are the key properties of 4-[deuteriooxy-[(2-methylpropan-2-yl)oxy]phosphoryl]butylbenzene?
4-[deuteriooxy-[(2-methylpropan-2-yl)oxy]phosphoryl]butylbenzene has a molecular weight of 271.32 g/mol, XLogP of 4.01, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[deuteriooxy-[(2-methylpropan-2-yl)oxy]phosphoryl]butylbenzene is sourced from PubChem (CID 58794554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).