dodecyl-dihydroxy-[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]phosphanium

C27H42O4P+ — CID 141258021

IUPACdodecyl-dihydroxy-[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]phosphanium
SMILESCCCCCCCCCCCC[P+](O)(O)Oc1ccc(C(C)(C)c2ccc(O)cc2)cc1
InChIInChI=1S/C27H41O4P/c1-4-5-6-7-8-9-10-11-12-13-22-32(29,30)31-26-20-16-24(17-21-26)27(2,3)23-14-18-25(28)19-15-23/h14-21,29-30H,4-13,22H2,1-3H3/p+1
InChIKeyXLBOWAHKTHPSDB-UHFFFAOYSA-O
MW461.60 g/mol
LogP7.76
Rot. Bonds15

About dodecyl-dihydroxy-[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]phosphanium

dodecyl-dihydroxy-[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]phosphanium (PubChem CID 141258021) has the molecular formula C27H42O4P+ and a molecular weight of 461.60 g/mol. Its IUPAC name is dodecyl-dihydroxy-[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]phosphanium.

Molecular Properties

Compound Namedodecyl-dihydroxy-[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]phosphanium
PubChem CID141258021
Molecular FormulaC27H42O4P+
Molecular Weight461.60 g/mol
Exact Mass461.28
IUPAC Namedodecyl-dihydroxy-[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]phosphanium
SMILESCCCCCCCCCCCC[P+](O)(O)Oc1ccc(C(C)(C)c2ccc(O)cc2)cc1
InChIInChI=1S/C27H41O4P/c1-4-5-6-7-8-9-10-11-12-13-22-32(29,30)31-26-20-16-24(17-21-26)27(2,3)23-14-18-25(28)19-15-23/h14-21,29-30H,4-13,22H2,1-3H3/p+1
InChIKeyXLBOWAHKTHPSDB-UHFFFAOYSA-O
XLogP7.76
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.60
LogP ≤ 57.76
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

4-[2-[4-(1-hydroxypropoxy)phenyl]propan-2-yl]phenol
CID 70641733
[4-[2-(4-hydroxyphenyl)propan-2-yl]phenyl] tetradecanoate
CID 71326283
[4-[2-(4-hydroxyphenyl)propan-2-yl]phenyl] pentadecyl hydrogen phosphite
CID 67255445
dodecyl dihydrogen phosphite;4-[2-(4-hydroxyphenyl)propan-2-yl]phenol
CID 67253735
4-[2-(4-pentylphenyl)propan-2-yl]phenol
CID 174631363
4-[2-(4-hydroxyphenyl)propan-2-yl]phenol;bis(tridecanoic acid)
CID 90370413
4-[2-(4-propan-2-yloxyphenyl)propan-2-yl]phenol
CID 21466220
4-[2-[4-[1-[9-[1-[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]ethoxy]nonoxy]ethoxy]phenyl]propan-2-yl]phenol
CID 59701640
4-nonylphenol;4-(2-phenylpropan-2-yl)phenol
CID 19993999
4-[2-[4-[2-(4-hydroxyphenyl)(1,3-13C2)propan-2-yl]phenyl](1,3-13C2)propan-2-yl]phenol
CID 139024042
4-[4-(1-hydroxyhexoxy)phenyl]phenol
CID 22712995
4-[2-[4-[6-[4-[2-[4-[6-[4-[2-(4-hydroxyphenyl)undecan-2-yl]phenoxy]pyrimidin-4-yl]oxyphenyl]propan-2-yl]phenoxy]pyrimidin-4-yl]oxyphenyl]propan-2-yl]phenol
CID 163945857

Frequently Asked Questions

What is the IUPAC name of dodecyl-dihydroxy-[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]phosphanium?
The IUPAC name of dodecyl-dihydroxy-[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]phosphanium (CID 141258021) is dodecyl-dihydroxy-[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]phosphanium.
What is the SMILES notation for dodecyl-dihydroxy-[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]phosphanium?
The canonical SMILES for dodecyl-dihydroxy-[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]phosphanium is CCCCCCCCCCCC[P+](O)(O)Oc1ccc(C(C)(C)c2ccc(O)cc2)cc1.
What is the InChIKey of dodecyl-dihydroxy-[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]phosphanium?
The InChIKey is XLBOWAHKTHPSDB-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H41O4P/c1-4-5-6-7-8-9-10-11-12-13-22-32(29,30)31-26-20-16-24(17-21-26)27(2,3)23-14-18-25(28)19-15-23/h14-21,29-30H,4-13,22H2,1-3H3/p+1.
What are the key properties of dodecyl-dihydroxy-[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]phosphanium?
dodecyl-dihydroxy-[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]phosphanium has a molecular weight of 461.60 g/mol, XLogP of 7.76, 15 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl-dihydroxy-[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]phosphanium is sourced from PubChem (CID 141258021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).