1-(4-ethenylphenoxy)-3-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)oxypropan-2-ol

C28H47NO4 — CID 54197471

IUPAC1-(4-ethenylphenoxy)-3-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)oxypropan-2-ol
SMILESC=Cc1ccc(OCC(O)COC2CC(C)(C)N(OCCCCCCCC)C(C)(C)C2)cc1
InChIInChI=1S/C28H47NO4/c1-7-9-10-11-12-13-18-33-29-27(3,4)19-26(20-28(29,5)6)32-22-24(30)21-31-25-16-14-23(8-2)15-17-25/h8,14-17,24,26,30H,2,7,9-13,18-22H2,1,3-6H3
InChIKeyPMVYUFXRHBWWDZ-UHFFFAOYSA-N
MW461.69 g/mol
LogP6.40
Rot. Bonds15

About 1-(4-ethenylphenoxy)-3-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)oxypropan-2-ol

1-(4-ethenylphenoxy)-3-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)oxypropan-2-ol (PubChem CID 54197471) has the molecular formula C28H47NO4 and a molecular weight of 461.69 g/mol. Its IUPAC name is 1-(4-ethenylphenoxy)-3-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)oxypropan-2-ol.

Molecular Properties

Compound Name1-(4-ethenylphenoxy)-3-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)oxypropan-2-ol
PubChem CID54197471
Molecular FormulaC28H47NO4
Molecular Weight461.69 g/mol
Exact Mass461.35
IUPAC Name1-(4-ethenylphenoxy)-3-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)oxypropan-2-ol
SMILESC=Cc1ccc(OCC(O)COC2CC(C)(C)N(OCCCCCCCC)C(C)(C)C2)cc1
InChIInChI=1S/C28H47NO4/c1-7-9-10-11-12-13-18-33-29-27(3,4)19-26(20-28(29,5)6)32-22-24(30)21-31-25-16-14-23(8-2)15-17-25/h8,14-17,24,26,30H,2,7,9-13,18-22H2,1,3-6H3
InChIKeyPMVYUFXRHBWWDZ-UHFFFAOYSA-N
XLogP6.40
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.69
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-(4-ethenylphenoxy)-3-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)oxypropan-2-ol with MolForge

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Related Compounds

1-ethenyl-4-henicosoxybenzene
CID 174769675
1-ethenyl-4-undecoxybenzene
CID 174770051
bis(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl) benzene-1,2-dicarboxylate
CID 151973385
2,2,6,6-tetramethyl-1-octoxypiperidin-4-ol
CID 11346683
2,2,6,6-tetramethyl-1-undecoxypiperidin-4-ol
CID 23159798
1-hydroxy-2,2,7,7-tetramethyl-4-[4-(2,2,7,7-tetramethyl-1-pentoxyazepan-4-yl)oxyphenoxy]azepane
CID 122414936
ethane;1-hexoxy-2,2,6,6-tetramethylpiperidin-4-ol
CID 143602726
1,3-bis[4-[(4-decoxyphenyl)diazenyl]phenoxy]propan-2-ol
CID 101214976
bis(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl) propanedioate;methane
CID 159199816
1-methoxy-3-(1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl)oxypropan-2-ol
CID 68791470
1-ethenyl-4-[6-(4-ethenylphenoxy)hexoxy]benzene
CID 66919086
1,2,2,6,6-pentamethyl-4-octoxypiperidine
CID 155074808

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethenylphenoxy)-3-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)oxypropan-2-ol?
The IUPAC name of 1-(4-ethenylphenoxy)-3-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)oxypropan-2-ol (CID 54197471) is 1-(4-ethenylphenoxy)-3-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)oxypropan-2-ol.
What is the SMILES notation for 1-(4-ethenylphenoxy)-3-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)oxypropan-2-ol?
The canonical SMILES for 1-(4-ethenylphenoxy)-3-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)oxypropan-2-ol is C=Cc1ccc(OCC(O)COC2CC(C)(C)N(OCCCCCCCC)C(C)(C)C2)cc1.
What is the InChIKey of 1-(4-ethenylphenoxy)-3-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)oxypropan-2-ol?
The InChIKey is PMVYUFXRHBWWDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H47NO4/c1-7-9-10-11-12-13-18-33-29-27(3,4)19-26(20-28(29,5)6)32-22-24(30)21-31-25-16-14-23(8-2)15-17-25/h8,14-17,24,26,30H,2,7,9-13,18-22H2,1,3-6H3.
What are the key properties of 1-(4-ethenylphenoxy)-3-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)oxypropan-2-ol?
1-(4-ethenylphenoxy)-3-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)oxypropan-2-ol has a molecular weight of 461.69 g/mol, XLogP of 6.40, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethenylphenoxy)-3-(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)oxypropan-2-ol is sourced from PubChem (CID 54197471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).