5-hydroxy-5-[4-(1-hydroxy-4,4-dimethylpentyl)phenyl]-2,2-dimethylpentanal

C20H32O3 — CID 88581179

IUPAC5-hydroxy-5-[4-(1-hydroxy-4,4-dimethylpentyl)phenyl]-2,2-dimethylpentanal
SMILESCC(C)(C)CCC(O)c1ccc(C(O)CCC(C)(C)C=O)cc1
InChIInChI=1S/C20H32O3/c1-19(2,3)12-10-17(22)15-6-8-16(9-7-15)18(23)11-13-20(4,5)14-21/h6-9,14,17-18,22-23H,10-13H2,1-5H3
InChIKeyUHCIIPHWHAKTJO-UHFFFAOYSA-N
MW320.47 g/mol
LogP4.59
Rot. Bonds8

About 5-hydroxy-5-[4-(1-hydroxy-4,4-dimethylpentyl)phenyl]-2,2-dimethylpentanal

5-hydroxy-5-[4-(1-hydroxy-4,4-dimethylpentyl)phenyl]-2,2-dimethylpentanal (PubChem CID 88581179) has the molecular formula C20H32O3 and a molecular weight of 320.47 g/mol. Its IUPAC name is 5-hydroxy-5-[4-(1-hydroxy-4,4-dimethylpentyl)phenyl]-2,2-dimethylpentanal.

Molecular Properties

Compound Name5-hydroxy-5-[4-(1-hydroxy-4,4-dimethylpentyl)phenyl]-2,2-dimethylpentanal
PubChem CID88581179
Molecular FormulaC20H32O3
Molecular Weight320.47 g/mol
Exact Mass320.24
IUPAC Name5-hydroxy-5-[4-(1-hydroxy-4,4-dimethylpentyl)phenyl]-2,2-dimethylpentanal
SMILESCC(C)(C)CCC(O)c1ccc(C(O)CCC(C)(C)C=O)cc1
InChIInChI=1S/C20H32O3/c1-19(2,3)12-10-17(22)15-6-8-16(9-7-15)18(23)11-13-20(4,5)14-21/h6-9,14,17-18,22-23H,10-13H2,1-5H3
InChIKeyUHCIIPHWHAKTJO-UHFFFAOYSA-N
XLogP4.59
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.47
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-bromophenyl)-4,4-dimethylpentan-1-ol
CID 62608151
4,4-dimethyl-1-(4-propylphenyl)pentan-1-ol
CID 114211492
1-(2,3-dihydro-1H-inden-5-yl)-4,4-dimethylpentan-1-ol
CID 115791341
1-(3,5-dibromophenyl)-4,4-dimethylpentan-1-ol
CID 107978288
[5-hydroxy-5-[4-(1-hydroxy-4-methyl-4-phosphonooxypentyl)phenyl]-2-methylpentan-2-yl] dihydrogen phosphate
CID 59659527
6,10-dihydroxy-2,2,14,14-tetramethylpentadecanedial
CID 59659598
1-(4-tert-butylphenyl)pentan-1-ol
CID 22486867
1-(4-ethylsulfanylphenyl)-4,4,4-trifluorobutan-1-ol
CID 106848279
1-(4-chlorophenyl)-4-methoxy-4-methylpentan-1-ol
CID 103028171
4-methoxy-1-(4-methoxyphenyl)-4-methylpentan-1-ol
CID 103028229
(1R,3R)-1,3-bis(4-tert-butylphenyl)propane-1,3-diol
CID 177450380
4,4-dimethyl-1-(2-methylphenyl)pentan-1-ol
CID 62608573

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-5-[4-(1-hydroxy-4,4-dimethylpentyl)phenyl]-2,2-dimethylpentanal?
The IUPAC name of 5-hydroxy-5-[4-(1-hydroxy-4,4-dimethylpentyl)phenyl]-2,2-dimethylpentanal (CID 88581179) is 5-hydroxy-5-[4-(1-hydroxy-4,4-dimethylpentyl)phenyl]-2,2-dimethylpentanal.
What is the SMILES notation for 5-hydroxy-5-[4-(1-hydroxy-4,4-dimethylpentyl)phenyl]-2,2-dimethylpentanal?
The canonical SMILES for 5-hydroxy-5-[4-(1-hydroxy-4,4-dimethylpentyl)phenyl]-2,2-dimethylpentanal is CC(C)(C)CCC(O)c1ccc(C(O)CCC(C)(C)C=O)cc1.
What is the InChIKey of 5-hydroxy-5-[4-(1-hydroxy-4,4-dimethylpentyl)phenyl]-2,2-dimethylpentanal?
The InChIKey is UHCIIPHWHAKTJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O3/c1-19(2,3)12-10-17(22)15-6-8-16(9-7-15)18(23)11-13-20(4,5)14-21/h6-9,14,17-18,22-23H,10-13H2,1-5H3.
What are the key properties of 5-hydroxy-5-[4-(1-hydroxy-4,4-dimethylpentyl)phenyl]-2,2-dimethylpentanal?
5-hydroxy-5-[4-(1-hydroxy-4,4-dimethylpentyl)phenyl]-2,2-dimethylpentanal has a molecular weight of 320.47 g/mol, XLogP of 4.59, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-5-[4-(1-hydroxy-4,4-dimethylpentyl)phenyl]-2,2-dimethylpentanal is sourced from PubChem (CID 88581179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).