[4-[4-(4-hydroxyphenyl)hexan-3-yl]phenyl] dihydrogen phosphate

C18H23O5P — CID 22234939

IUPAC[4-[4-(4-hydroxyphenyl)hexan-3-yl]phenyl] dihydrogen phosphate
SMILESCCC(c1ccc(O)cc1)C(CC)c1ccc(OP(=O)(O)O)cc1
InChIInChI=1S/C18H23O5P/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(12-8-14)23-24(20,21)22/h5-12,17-19H,3-4H2,1-2H3,(H2,20,21,22)
InChIKeyCGTUGMOKNBAJMI-UHFFFAOYSA-N
MW350.35 g/mol
LogP4.55
Rot. Bonds7

About [4-[4-(4-hydroxyphenyl)hexan-3-yl]phenyl] dihydrogen phosphate

[4-[4-(4-hydroxyphenyl)hexan-3-yl]phenyl] dihydrogen phosphate (PubChem CID 22234939) has the molecular formula C18H23O5P and a molecular weight of 350.35 g/mol. Its IUPAC name is [4-[4-(4-hydroxyphenyl)hexan-3-yl]phenyl] dihydrogen phosphate.

Molecular Properties

Compound Name[4-[4-(4-hydroxyphenyl)hexan-3-yl]phenyl] dihydrogen phosphate
PubChem CID22234939
Molecular FormulaC18H23O5P
Molecular Weight350.35 g/mol
Exact Mass350.13
IUPAC Name[4-[4-(4-hydroxyphenyl)hexan-3-yl]phenyl] dihydrogen phosphate
SMILESCCC(c1ccc(O)cc1)C(CC)c1ccc(OP(=O)(O)O)cc1
InChIInChI=1S/C18H23O5P/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(12-8-14)23-24(20,21)22/h5-12,17-19H,3-4H2,1-2H3,(H2,20,21,22)
InChIKeyCGTUGMOKNBAJMI-UHFFFAOYSA-N
XLogP4.55
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.35
LogP ≤ 54.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 172652800
CID 172652800
4-[(3S,4R)-4-(4-methoxyphenyl)hexan-3-yl]phenol
CID 11954178
[4-(1-hydroxyethyl)phenyl] dihydrogen phosphate
CID 141313491
4-(4-methylhexan-3-yl)phenol
CID 123259382
4-[4-(4-methylphenyl)hexan-3-yl]phenol
CID 3847836
4-[(2R,3S)-1-hydroxy-2-(4-hydroxyphenyl)pentan-3-yl]phenol
CID 12962984
[4-[(Z)-4-(4-phosphonooxyphenyl)hex-3-en-3-yl]phenyl] dihydrogen phosphate
CID 3034369
sodium;hydride;(4-propan-2-ylphenyl) dihydrogen phosphate
CID 174297750
ethyl bis(4-hydroxyphenyl) phosphate
CID 137357860
[2-[1,1-dihydroxy-2-(4-hydroxyphenyl)butyl]-3-hydroxyphenyl] dihydrogen phosphate
CID 22673484
sodium bis[4-[5-(4-hydroxyphenyl)heptan-3-yl]phenyl] phosphate
CID 159223986
(2R,3S)-2,3-bis(4-hydroxyphenyl)pentanoic acid
CID 12962939

Frequently Asked Questions

What is the IUPAC name of [4-[4-(4-hydroxyphenyl)hexan-3-yl]phenyl] dihydrogen phosphate?
The IUPAC name of [4-[4-(4-hydroxyphenyl)hexan-3-yl]phenyl] dihydrogen phosphate (CID 22234939) is [4-[4-(4-hydroxyphenyl)hexan-3-yl]phenyl] dihydrogen phosphate.
What is the SMILES notation for [4-[4-(4-hydroxyphenyl)hexan-3-yl]phenyl] dihydrogen phosphate?
The canonical SMILES for [4-[4-(4-hydroxyphenyl)hexan-3-yl]phenyl] dihydrogen phosphate is CCC(c1ccc(O)cc1)C(CC)c1ccc(OP(=O)(O)O)cc1.
What is the InChIKey of [4-[4-(4-hydroxyphenyl)hexan-3-yl]phenyl] dihydrogen phosphate?
The InChIKey is CGTUGMOKNBAJMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23O5P/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(12-8-14)23-24(20,21)22/h5-12,17-19H,3-4H2,1-2H3,(H2,20,21,22).
What are the key properties of [4-[4-(4-hydroxyphenyl)hexan-3-yl]phenyl] dihydrogen phosphate?
[4-[4-(4-hydroxyphenyl)hexan-3-yl]phenyl] dihydrogen phosphate has a molecular weight of 350.35 g/mol, XLogP of 4.55, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(4-hydroxyphenyl)hexan-3-yl]phenyl] dihydrogen phosphate is sourced from PubChem (CID 22234939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).