4-[2,2,3,4,5,5-hexadeuterio-4-(4-hydroxyphenyl)hexan-3-yl]phenol

C18H22O2 — CID 162642036

IUPAC4-[2,2,3,4,5,5-hexadeuterio-4-(4-hydroxyphenyl)hexan-3-yl]phenol
SMILES[2H]C([2H])(C)C([2H])(c1ccc(O)cc1)C([2H])(c1ccc(O)cc1)C([2H])([2H])C
InChIInChI=1S/C18H22O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-12,17-20H,3-4H2,1-2H3/i3D2,4D2,17D,18D
InChIKeyPBBGSZCBWVPOOL-WQNCLESNSA-N
MW276.41 g/mol
LogP4.79
Rot. Bonds5

About 4-[2,2,3,4,5,5-hexadeuterio-4-(4-hydroxyphenyl)hexan-3-yl]phenol

4-[2,2,3,4,5,5-hexadeuterio-4-(4-hydroxyphenyl)hexan-3-yl]phenol (PubChem CID 162642036) has the molecular formula C18H22O2 and a molecular weight of 276.41 g/mol. Its IUPAC name is 4-[2,2,3,4,5,5-hexadeuterio-4-(4-hydroxyphenyl)hexan-3-yl]phenol.

Molecular Properties

Compound Name4-[2,2,3,4,5,5-hexadeuterio-4-(4-hydroxyphenyl)hexan-3-yl]phenol
PubChem CID162642036
Molecular FormulaC18H22O2
Molecular Weight276.41 g/mol
Exact Mass276.20
IUPAC Name4-[2,2,3,4,5,5-hexadeuterio-4-(4-hydroxyphenyl)hexan-3-yl]phenol
SMILES[2H]C([2H])(C)C([2H])(c1ccc(O)cc1)C([2H])(c1ccc(O)cc1)C([2H])([2H])C
InChIInChI=1S/C18H22O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-12,17-20H,3-4H2,1-2H3/i3D2,4D2,17D,18D
InChIKeyPBBGSZCBWVPOOL-WQNCLESNSA-N
XLogP4.79
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.41
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[1-(4-hydroxyphenyl)ethyl]phenol
CID 608116
4-hept-4-yn-2-ylphenol
CID 83930417
4-[bis(ethylsulfanyl)methyl]phenol
CID 11436127
4-[(3S)-4-hydroxyhexan-3-yl]phenol
CID 175488649
4-[6-(4-hydroxyphenyl)nonan-4-yl]phenol
CID 163777364
4-(4-methylhexan-3-yl)phenol
CID 123259382
4-(1-ethoxyethyl)phenol
CID 15774870
4-[(2R,3S)-1-hydroxy-2-(4-hydroxyphenyl)pentan-3-yl]phenol
CID 12962984
1-(4-hydroxyphenyl)propyl-trimethylazanium
CID 3026627
4-[4-(4-methylphenyl)hexan-3-yl]phenol
CID 3847836
methane;4-propan-2-ylphenol
CID 159328733
4-[[ethyl(methyl)amino]-hydroxymethyl]phenol
CID 67460714

Frequently Asked Questions

What is the IUPAC name of 4-[2,2,3,4,5,5-hexadeuterio-4-(4-hydroxyphenyl)hexan-3-yl]phenol?
The IUPAC name of 4-[2,2,3,4,5,5-hexadeuterio-4-(4-hydroxyphenyl)hexan-3-yl]phenol (CID 162642036) is 4-[2,2,3,4,5,5-hexadeuterio-4-(4-hydroxyphenyl)hexan-3-yl]phenol.
What is the SMILES notation for 4-[2,2,3,4,5,5-hexadeuterio-4-(4-hydroxyphenyl)hexan-3-yl]phenol?
The canonical SMILES for 4-[2,2,3,4,5,5-hexadeuterio-4-(4-hydroxyphenyl)hexan-3-yl]phenol is [2H]C([2H])(C)C([2H])(c1ccc(O)cc1)C([2H])(c1ccc(O)cc1)C([2H])([2H])C.
What is the InChIKey of 4-[2,2,3,4,5,5-hexadeuterio-4-(4-hydroxyphenyl)hexan-3-yl]phenol?
The InChIKey is PBBGSZCBWVPOOL-WQNCLESNSA-N. The full InChI is InChI=1S/C18H22O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-12,17-20H,3-4H2,1-2H3/i3D2,4D2,17D,18D.
What are the key properties of 4-[2,2,3,4,5,5-hexadeuterio-4-(4-hydroxyphenyl)hexan-3-yl]phenol?
4-[2,2,3,4,5,5-hexadeuterio-4-(4-hydroxyphenyl)hexan-3-yl]phenol has a molecular weight of 276.41 g/mol, XLogP of 4.79, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,2,3,4,5,5-hexadeuterio-4-(4-hydroxyphenyl)hexan-3-yl]phenol is sourced from PubChem (CID 162642036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).