[2,6-di(propan-2-yl)phenoxy]methyl dihydrogen phosphate

C13H21O5P — CID 3038498

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IUPAC[2,6-di(propan-2-yl)phenoxy]methyl dihydrogen phosphate
SMILESCC(C)c1cccc(C(C)C)c1OCOP(=O)(O)O
InChIInChI=1S/C13H21O5P/c1-9(2)11-6-5-7-12(10(3)4)13(11)17-8-18-19(14,15)16/h5-7,9-10H,8H2,1-4H3,(H2,14,15,16)
InChIKeyQVNNONOFASOXQV-UHFFFAOYSA-N
MW288.28 g/mol
LogP3.38
Rot. Bonds6

About [2,6-di(propan-2-yl)phenoxy]methyl dihydrogen phosphate

[2,6-di(propan-2-yl)phenoxy]methyl dihydrogen phosphate (PubChem CID 3038498) has the molecular formula C13H21O5P and a molecular weight of 288.28 g/mol. Its IUPAC name is [2,6-di(propan-2-yl)phenoxy]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[2,6-di(propan-2-yl)phenoxy]methyl dihydrogen phosphate
PubChem CID3038498
Molecular FormulaC13H21O5P
Molecular Weight288.28 g/mol
Exact Mass288.11
IUPAC Name[2,6-di(propan-2-yl)phenoxy]methyl dihydrogen phosphate
SMILESCC(C)c1cccc(C(C)C)c1OCOP(=O)(O)O
InChIInChI=1S/C13H21O5P/c1-9(2)11-6-5-7-12(10(3)4)13(11)17-8-18-19(14,15)16/h5-7,9-10H,8H2,1-4H3,(H2,14,15,16)
InChIKeyQVNNONOFASOXQV-UHFFFAOYSA-N
XLogP3.38
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.28
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

Fospropofol Disodium
CID 3038497
Benzene, 1-methoxy-4-methyl-2-(1-methylethyl)-
CID 161716
3,6,9,12,15,18-Hexaoxaeicosan-1-ol, 20-(dinonylphenoxy)-, 1-(dihydrogen phosphate)
CID 105314
2,6-Diisopropylanisole
CID 600975
disodium;[2-[(1S)-1-cyclopropylethyl]-6-[(1R)-1-cyclopropylethyl]phenoxy]methyl phosphate
CID 118899012
disodium;[2,6-bis[(1R)-1-cyclopropylethyl]phenoxy]methyl phosphate
CID 137650397
disodium;[2,6-bis[(1S)-1-cyclopropylethyl]phenoxy]methyl phosphate
CID 137654108
[Difluoro-[3-(2-methoxyphenyl)phenyl]methyl]phosphonic acid
CID 72705068
2-[2-[2-(2-Methoxyethoxy)ethoxy]ethoxymethoxy]-1,3-di(propan-2-yl)benzene
CID 145979883
2-[2-(2-Methoxyethoxy)ethoxymethoxy]-1,3-di(propan-2-yl)benzene
CID 145991382
2-[2-[2-[2-(2-Methoxyethoxy)ethoxy]ethoxy]ethoxymethoxy]-1,3-di(propan-2-yl)benzene
CID 145991929
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-Methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethoxy]-1,3-di(propan-2-yl)benzene
CID 145992035

Frequently Asked Questions

What is the IUPAC name of [2,6-di(propan-2-yl)phenoxy]methyl dihydrogen phosphate?
The IUPAC name of [2,6-di(propan-2-yl)phenoxy]methyl dihydrogen phosphate (CID 3038498) is [2,6-di(propan-2-yl)phenoxy]methyl dihydrogen phosphate.
What is the SMILES notation for [2,6-di(propan-2-yl)phenoxy]methyl dihydrogen phosphate?
The canonical SMILES for [2,6-di(propan-2-yl)phenoxy]methyl dihydrogen phosphate is CC(C)c1cccc(C(C)C)c1OCOP(=O)(O)O.
What is the InChIKey of [2,6-di(propan-2-yl)phenoxy]methyl dihydrogen phosphate?
The InChIKey is QVNNONOFASOXQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21O5P/c1-9(2)11-6-5-7-12(10(3)4)13(11)17-8-18-19(14,15)16/h5-7,9-10H,8H2,1-4H3,(H2,14,15,16).
What are the key properties of [2,6-di(propan-2-yl)phenoxy]methyl dihydrogen phosphate?
[2,6-di(propan-2-yl)phenoxy]methyl dihydrogen phosphate has a molecular weight of 288.28 g/mol, XLogP of 3.38, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-di(propan-2-yl)phenoxy]methyl dihydrogen phosphate is sourced from PubChem (CID 3038498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).