17,17-dihydroxy-4,4,14,14-tetramethylheptadecanal

C21H42O3 — CID 87881024

IUPAC17,17-dihydroxy-4,4,14,14-tetramethylheptadecanal
SMILESCC(C)(CCC=O)CCCCCCCCCC(C)(C)CCC(O)O
InChIInChI=1S/C21H42O3/c1-20(2,16-12-18-22)14-10-8-6-5-7-9-11-15-21(3,4)17-13-19(23)24/h18-19,23-24H,5-17H2,1-4H3
InChIKeyBMUSNUOVKRQUGX-UHFFFAOYSA-N
MW342.56 g/mol
LogP5.62
Rot. Bonds16

About 17,17-dihydroxy-4,4,14,14-tetramethylheptadecanal

17,17-dihydroxy-4,4,14,14-tetramethylheptadecanal (PubChem CID 87881024) has the molecular formula C21H42O3 and a molecular weight of 342.56 g/mol. Its IUPAC name is 17,17-dihydroxy-4,4,14,14-tetramethylheptadecanal.

Molecular Properties

Compound Name17,17-dihydroxy-4,4,14,14-tetramethylheptadecanal
PubChem CID87881024
Molecular FormulaC21H42O3
Molecular Weight342.56 g/mol
Exact Mass342.31
IUPAC Name17,17-dihydroxy-4,4,14,14-tetramethylheptadecanal
SMILESCC(C)(CCC=O)CCCCCCCCCC(C)(C)CCC(O)O
InChIInChI=1S/C21H42O3/c1-20(2,16-12-18-22)14-10-8-6-5-7-9-11-15-21(3,4)17-13-19(23)24/h18-19,23-24H,5-17H2,1-4H3
InChIKeyBMUSNUOVKRQUGX-UHFFFAOYSA-N
XLogP5.62
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.56
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4,4,8-trimethylnon-7-enal
CID 121006941
12-methoxy-7,7-dimethylpentadecanal
CID 89328710
[(E)-1-hydroxy-9,9-dimethyltetradec-12-enyl] acetate
CID 156587701
6-[2-(3,3-dimethyl-6-oxohexoxy)ethoxy]-4,4-dimethylhexanal
CID 21303524
3,3,15,15-tetramethylheptadecane-1,9,17-triol
CID 59660187
(9-hydroxy-3,3,15,15-tetramethyloctadecyl) formate
CID 58097483
3,7,7-trimethyltridecane
CID 123996242
12-hydroxytridecanal
CID 11961599
2,2-dimethyloctanedial
CID 101002549
2,6,6-trimethyldecanal
CID 175416251
7,7,10-trimethylundec-1-ene
CID 173422023
7,8,9-tris(6,6-dihydroxyhexyl)-8-methylpentadecane-1,1,7,9,15,15-hexol
CID 91471952

Frequently Asked Questions

What is the IUPAC name of 17,17-dihydroxy-4,4,14,14-tetramethylheptadecanal?
The IUPAC name of 17,17-dihydroxy-4,4,14,14-tetramethylheptadecanal (CID 87881024) is 17,17-dihydroxy-4,4,14,14-tetramethylheptadecanal.
What is the SMILES notation for 17,17-dihydroxy-4,4,14,14-tetramethylheptadecanal?
The canonical SMILES for 17,17-dihydroxy-4,4,14,14-tetramethylheptadecanal is CC(C)(CCC=O)CCCCCCCCCC(C)(C)CCC(O)O.
What is the InChIKey of 17,17-dihydroxy-4,4,14,14-tetramethylheptadecanal?
The InChIKey is BMUSNUOVKRQUGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42O3/c1-20(2,16-12-18-22)14-10-8-6-5-7-9-11-15-21(3,4)17-13-19(23)24/h18-19,23-24H,5-17H2,1-4H3.
What are the key properties of 17,17-dihydroxy-4,4,14,14-tetramethylheptadecanal?
17,17-dihydroxy-4,4,14,14-tetramethylheptadecanal has a molecular weight of 342.56 g/mol, XLogP of 5.62, 16 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 17,17-dihydroxy-4,4,14,14-tetramethylheptadecanal is sourced from PubChem (CID 87881024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).