8-[5-hydroxy-7-methyl-7-[(2-methylpropan-2-yl)oxy]octoxy]-2-methyl-2-[(2-methylpropan-2-yl)oxy]octan-4-ol

C26H54O5 — CID 57265296

IUPAC8-[5-hydroxy-7-methyl-7-[(2-methylpropan-2-yl)oxy]octoxy]-2-methyl-2-[(2-methylpropan-2-yl)oxy]octan-4-ol
SMILESCC(C)(C)OC(C)(C)CC(O)CCCCOCCCCC(O)CC(C)(C)OC(C)(C)C
InChIInChI=1S/C26H54O5/c1-23(2,3)30-25(7,8)19-21(27)15-11-13-17-29-18-14-12-16-22(28)20-26(9,10)31-24(4,5)6/h21-22,27-28H,11-20H2,1-10H3
InChIKeyRXRJUKOKNGDZHC-UHFFFAOYSA-N
MW446.71 g/mol
LogP6.03
Rot. Bonds16

About 8-[5-hydroxy-7-methyl-7-[(2-methylpropan-2-yl)oxy]octoxy]-2-methyl-2-[(2-methylpropan-2-yl)oxy]octan-4-ol

8-[5-hydroxy-7-methyl-7-[(2-methylpropan-2-yl)oxy]octoxy]-2-methyl-2-[(2-methylpropan-2-yl)oxy]octan-4-ol (PubChem CID 57265296) has the molecular formula C26H54O5 and a molecular weight of 446.71 g/mol. Its IUPAC name is 8-[5-hydroxy-7-methyl-7-[(2-methylpropan-2-yl)oxy]octoxy]-2-methyl-2-[(2-methylpropan-2-yl)oxy]octan-4-ol.

Molecular Properties

Compound Name8-[5-hydroxy-7-methyl-7-[(2-methylpropan-2-yl)oxy]octoxy]-2-methyl-2-[(2-methylpropan-2-yl)oxy]octan-4-ol
PubChem CID57265296
Molecular FormulaC26H54O5
Molecular Weight446.71 g/mol
Exact Mass446.40
IUPAC Name8-[5-hydroxy-7-methyl-7-[(2-methylpropan-2-yl)oxy]octoxy]-2-methyl-2-[(2-methylpropan-2-yl)oxy]octan-4-ol
SMILESCC(C)(C)OC(C)(C)CC(O)CCCCOCCCCC(O)CC(C)(C)OC(C)(C)C
InChIInChI=1S/C26H54O5/c1-23(2,3)30-25(7,8)19-21(27)15-11-13-17-29-18-14-12-16-22(28)20-26(9,10)31-24(4,5)6/h21-22,27-28H,11-20H2,1-10H3
InChIKeyRXRJUKOKNGDZHC-UHFFFAOYSA-N
XLogP6.03
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.71
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1,19-dibutoxynonadecan-10-ol
CID 129293593
12-(7-hydroxydodecoxy)dodecan-6-ol
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CID 106802730
2,2,8,8-tetramethylnonan-4-ol
CID 19931283
2,2-dimethyltetradecan-4-ol
CID 59659889
2,2-dimethylundecan-4-ol
CID 59659891
1-octadecoxyicosan-2-ol
CID 88758338
1-octoxydecan-2-ol
CID 57119039
1-(5,6-dihydroxydecoxy)decane-5,6-diol
CID 91000275
14-ethoxytetradecane-1,3-diol
CID 57222760
17-(hydroxymethoxy)heptadecan-7-ol
CID 122659082
3,5,5-trimethyl-1-[3-[3-[3-(3,5,5-trimethylhexoxy)propoxy]propoxy]propoxy]hexane
CID 58682902

Frequently Asked Questions

What is the IUPAC name of 8-[5-hydroxy-7-methyl-7-[(2-methylpropan-2-yl)oxy]octoxy]-2-methyl-2-[(2-methylpropan-2-yl)oxy]octan-4-ol?
The IUPAC name of 8-[5-hydroxy-7-methyl-7-[(2-methylpropan-2-yl)oxy]octoxy]-2-methyl-2-[(2-methylpropan-2-yl)oxy]octan-4-ol (CID 57265296) is 8-[5-hydroxy-7-methyl-7-[(2-methylpropan-2-yl)oxy]octoxy]-2-methyl-2-[(2-methylpropan-2-yl)oxy]octan-4-ol.
What is the SMILES notation for 8-[5-hydroxy-7-methyl-7-[(2-methylpropan-2-yl)oxy]octoxy]-2-methyl-2-[(2-methylpropan-2-yl)oxy]octan-4-ol?
The canonical SMILES for 8-[5-hydroxy-7-methyl-7-[(2-methylpropan-2-yl)oxy]octoxy]-2-methyl-2-[(2-methylpropan-2-yl)oxy]octan-4-ol is CC(C)(C)OC(C)(C)CC(O)CCCCOCCCCC(O)CC(C)(C)OC(C)(C)C.
What is the InChIKey of 8-[5-hydroxy-7-methyl-7-[(2-methylpropan-2-yl)oxy]octoxy]-2-methyl-2-[(2-methylpropan-2-yl)oxy]octan-4-ol?
The InChIKey is RXRJUKOKNGDZHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H54O5/c1-23(2,3)30-25(7,8)19-21(27)15-11-13-17-29-18-14-12-16-22(28)20-26(9,10)31-24(4,5)6/h21-22,27-28H,11-20H2,1-10H3.
What are the key properties of 8-[5-hydroxy-7-methyl-7-[(2-methylpropan-2-yl)oxy]octoxy]-2-methyl-2-[(2-methylpropan-2-yl)oxy]octan-4-ol?
8-[5-hydroxy-7-methyl-7-[(2-methylpropan-2-yl)oxy]octoxy]-2-methyl-2-[(2-methylpropan-2-yl)oxy]octan-4-ol has a molecular weight of 446.71 g/mol, XLogP of 6.03, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[5-hydroxy-7-methyl-7-[(2-methylpropan-2-yl)oxy]octoxy]-2-methyl-2-[(2-methylpropan-2-yl)oxy]octan-4-ol is sourced from PubChem (CID 57265296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).