4,4-dimethyl-1-[4-[2-(4-prop-1-en-2-yloxyphenyl)propan-2-yl]phenoxy]pentan-2-ol

C25H34O3 — CID 135138979

IUPAC4,4-dimethyl-1-[4-[2-(4-prop-1-en-2-yloxyphenyl)propan-2-yl]phenoxy]pentan-2-ol
SMILESC=C(C)Oc1ccc(C(C)(C)c2ccc(OCC(O)CC(C)(C)C)cc2)cc1
InChIInChI=1S/C25H34O3/c1-18(2)28-23-14-10-20(11-15-23)25(6,7)19-8-12-22(13-9-19)27-17-21(26)16-24(3,4)5/h8-15,21,26H,1,16-17H2,2-7H3
InChIKeyZEUKCFMIMYZORM-UHFFFAOYSA-N
MW382.54 g/mol
LogP6.10
Rot. Bonds8

About 4,4-dimethyl-1-[4-[2-(4-prop-1-en-2-yloxyphenyl)propan-2-yl]phenoxy]pentan-2-ol

4,4-dimethyl-1-[4-[2-(4-prop-1-en-2-yloxyphenyl)propan-2-yl]phenoxy]pentan-2-ol (PubChem CID 135138979) has the molecular formula C25H34O3 and a molecular weight of 382.54 g/mol. Its IUPAC name is 4,4-dimethyl-1-[4-[2-(4-prop-1-en-2-yloxyphenyl)propan-2-yl]phenoxy]pentan-2-ol.

Molecular Properties

Compound Name4,4-dimethyl-1-[4-[2-(4-prop-1-en-2-yloxyphenyl)propan-2-yl]phenoxy]pentan-2-ol
PubChem CID135138979
Molecular FormulaC25H34O3
Molecular Weight382.54 g/mol
Exact Mass382.25
IUPAC Name4,4-dimethyl-1-[4-[2-(4-prop-1-en-2-yloxyphenyl)propan-2-yl]phenoxy]pentan-2-ol
SMILESC=C(C)Oc1ccc(C(C)(C)c2ccc(OCC(O)CC(C)(C)C)cc2)cc1
InChIInChI=1S/C25H34O3/c1-18(2)28-23-14-10-20(11-15-23)25(6,7)19-8-12-22(13-9-19)27-17-21(26)16-24(3,4)5/h8-15,21,26H,1,16-17H2,2-7H3
InChIKeyZEUKCFMIMYZORM-UHFFFAOYSA-N
XLogP6.10
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.54
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

4,4-dimethyl-1-[4-(trifluoromethyl)phenoxy]pentan-2-ol
CID 117241739
(2S)-1-[4-[2-[4-[(2S)-2-hydroxy-3-phenoxypropoxy]phenyl]propan-2-yl]phenoxy]-3-phenoxypropan-2-ol
CID 92974246
(2S)-1-[4-[2-[4-[(2R)-2-hydroxy-3-phenoxypropoxy]phenyl]propan-2-yl]phenoxy]-3-phenoxypropan-2-ol
CID 92974245
4-hydroxy-5-[4-[2-[4-(2-hydroxy-4-oxopentoxy)phenyl]propan-2-yl]phenoxy]pentan-2-one
CID 22981470
1-ethenoxy-3-[4-[2-[4-(3-ethenoxy-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol
CID 69463791
4-[2-[4-[4-hydroxy-5-[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]-2-methylpentan-2-yl]phenyl]propan-2-yl]phenol;propane
CID 144589117
1-[4-[2-[4-(2,3,3-trifluoropropoxy)phenyl]propan-2-yl]phenoxy]butan-2-ol
CID 159432650
actinium;3-[4-[2-[4-(2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]propane-1,2-diol
CID 59110852
1-fluoro-3-[4-[2-[4-(2-hydroxy-3-phosphanylpropoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol
CID 143919875
1,3-bis[4-[2-[4-(2-methoxyethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol
CID 20661045
[4-[2-(4-prop-1-en-2-yloxyphenyl)propan-2-yl]phenyl] 2-methylprop-2-enoate
CID 170064878
4-[3-[4-[2-[4-[3-(4-formylphenoxy)-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropoxy]benzaldehyde
CID 100967393

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-1-[4-[2-(4-prop-1-en-2-yloxyphenyl)propan-2-yl]phenoxy]pentan-2-ol?
The IUPAC name of 4,4-dimethyl-1-[4-[2-(4-prop-1-en-2-yloxyphenyl)propan-2-yl]phenoxy]pentan-2-ol (CID 135138979) is 4,4-dimethyl-1-[4-[2-(4-prop-1-en-2-yloxyphenyl)propan-2-yl]phenoxy]pentan-2-ol.
What is the SMILES notation for 4,4-dimethyl-1-[4-[2-(4-prop-1-en-2-yloxyphenyl)propan-2-yl]phenoxy]pentan-2-ol?
The canonical SMILES for 4,4-dimethyl-1-[4-[2-(4-prop-1-en-2-yloxyphenyl)propan-2-yl]phenoxy]pentan-2-ol is C=C(C)Oc1ccc(C(C)(C)c2ccc(OCC(O)CC(C)(C)C)cc2)cc1.
What is the InChIKey of 4,4-dimethyl-1-[4-[2-(4-prop-1-en-2-yloxyphenyl)propan-2-yl]phenoxy]pentan-2-ol?
The InChIKey is ZEUKCFMIMYZORM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34O3/c1-18(2)28-23-14-10-20(11-15-23)25(6,7)19-8-12-22(13-9-19)27-17-21(26)16-24(3,4)5/h8-15,21,26H,1,16-17H2,2-7H3.
What are the key properties of 4,4-dimethyl-1-[4-[2-(4-prop-1-en-2-yloxyphenyl)propan-2-yl]phenoxy]pentan-2-ol?
4,4-dimethyl-1-[4-[2-(4-prop-1-en-2-yloxyphenyl)propan-2-yl]phenoxy]pentan-2-ol has a molecular weight of 382.54 g/mol, XLogP of 6.10, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-1-[4-[2-(4-prop-1-en-2-yloxyphenyl)propan-2-yl]phenoxy]pentan-2-ol is sourced from PubChem (CID 135138979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).