8-[1-[1-(6-hydroxyoctoxy)-5-methyloctoxy]-5-methyloctoxy]octan-3-ol

C34H70O5 — CID 176549001

IUPAC8-[1-[1-(6-hydroxyoctoxy)-5-methyloctoxy]-5-methyloctoxy]octan-3-ol
SMILESCCCC(C)CCCC(OCCCCCC(O)CC)OC(CCCC(C)CCC)OCCCCCC(O)CC
InChIInChI=1S/C34H70O5/c1-7-19-29(5)21-17-25-33(37-27-15-11-13-23-31(35)9-3)39-34(26-18-22-30(6)20-8-2)38-28-16-12-14-24-32(36)10-4/h29-36H,7-28H2,1-6H3
InChIKeyWSRGVVFRQXVKHF-UHFFFAOYSA-N
MW558.93 g/mol
LogP9.56
Rot. Bonds30

About 8-[1-[1-(6-hydroxyoctoxy)-5-methyloctoxy]-5-methyloctoxy]octan-3-ol

8-[1-[1-(6-hydroxyoctoxy)-5-methyloctoxy]-5-methyloctoxy]octan-3-ol (PubChem CID 176549001) has the molecular formula C34H70O5 and a molecular weight of 558.93 g/mol. Its IUPAC name is 8-[1-[1-(6-hydroxyoctoxy)-5-methyloctoxy]-5-methyloctoxy]octan-3-ol.

Molecular Properties

Compound Name8-[1-[1-(6-hydroxyoctoxy)-5-methyloctoxy]-5-methyloctoxy]octan-3-ol
PubChem CID176549001
Molecular FormulaC34H70O5
Molecular Weight558.93 g/mol
Exact Mass558.52
IUPAC Name8-[1-[1-(6-hydroxyoctoxy)-5-methyloctoxy]-5-methyloctoxy]octan-3-ol
SMILESCCCC(C)CCCC(OCCCCCC(O)CC)OC(CCCC(C)CCC)OCCCCCC(O)CC
InChIInChI=1S/C34H70O5/c1-7-19-29(5)21-17-25-33(37-27-15-11-13-23-31(35)9-3)39-34(26-18-22-30(6)20-8-2)38-28-16-12-14-24-32(36)10-4/h29-36H,7-28H2,1-6H3
InChIKeyWSRGVVFRQXVKHF-UHFFFAOYSA-N
XLogP9.56
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds30
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.93
LogP ≤ 59.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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

1-(6-bromohexoxy)-1-[1-(6-bromohexoxy)-5-methyloctoxy]-5-methyloctane
CID 176548986
6-iodo-1-[1-[1-(6-iododecoxy)-5-methyloctoxy]-5-methyloctoxy]decane
CID 176549006
18-hexoxy-18-(1-hexoxy-17-hydroxy-5,7,9,11,13,15-hexamethyloctadecoxy)-4,6,8,10,12,14-hexamethyloctadecan-2-ol
CID 176549204
20-heptoxy-20-(1-heptoxy-19-hydroxy-5,7,9,11,13,15,17-heptamethylicosoxy)-4,6,8,10,12,14,16-heptamethylicosan-2-ol
CID 176549186
4-methylheptan-1-ol;nonan-3-ol
CID 135150427
1-decoxy-1-(1-decoxy-20-iodo-5,7,9,11,13,15,17-heptamethylicosoxy)-20-iodo-5,7,9,11,13,15,17-heptamethylicosane
CID 176549206
1-(15,15-dioctoxy-1-propoxypentadecoxy)-15,15-dioctoxy-1-propoxypentadecane
CID 175225222
1-(6-bromohexoxy)-5-methyloctan-1-ol
CID 170743243
9-iodo-1-(9-iodo-5,7-dimethyl-1-nonoxydecoxy)-5,7-dimethyl-1-nonoxydecane
CID 176549055
11-bromo-1-(11-bromo-1-hexoxy-5,7,9-trimethyldodecoxy)-1-hexoxy-5,7,9-trimethyldodecane
CID 176549199
15-iodo-1-(15-iodo-5,7,9,11,13-pentamethyl-1-nonoxyhexadecoxy)-5,7,9,11,13-pentamethyl-1-nonoxyhexadecane
CID 176549135
11-methylnonadecan-7-ol
CID 87923390

Frequently Asked Questions

What is the IUPAC name of 8-[1-[1-(6-hydroxyoctoxy)-5-methyloctoxy]-5-methyloctoxy]octan-3-ol?
The IUPAC name of 8-[1-[1-(6-hydroxyoctoxy)-5-methyloctoxy]-5-methyloctoxy]octan-3-ol (CID 176549001) is 8-[1-[1-(6-hydroxyoctoxy)-5-methyloctoxy]-5-methyloctoxy]octan-3-ol.
What is the SMILES notation for 8-[1-[1-(6-hydroxyoctoxy)-5-methyloctoxy]-5-methyloctoxy]octan-3-ol?
The canonical SMILES for 8-[1-[1-(6-hydroxyoctoxy)-5-methyloctoxy]-5-methyloctoxy]octan-3-ol is CCCC(C)CCCC(OCCCCCC(O)CC)OC(CCCC(C)CCC)OCCCCCC(O)CC.
What is the InChIKey of 8-[1-[1-(6-hydroxyoctoxy)-5-methyloctoxy]-5-methyloctoxy]octan-3-ol?
The InChIKey is WSRGVVFRQXVKHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H70O5/c1-7-19-29(5)21-17-25-33(37-27-15-11-13-23-31(35)9-3)39-34(26-18-22-30(6)20-8-2)38-28-16-12-14-24-32(36)10-4/h29-36H,7-28H2,1-6H3.
What are the key properties of 8-[1-[1-(6-hydroxyoctoxy)-5-methyloctoxy]-5-methyloctoxy]octan-3-ol?
8-[1-[1-(6-hydroxyoctoxy)-5-methyloctoxy]-5-methyloctoxy]octan-3-ol has a molecular weight of 558.93 g/mol, XLogP of 9.56, 30 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[1-[1-(6-hydroxyoctoxy)-5-methyloctoxy]-5-methyloctoxy]octan-3-ol is sourced from PubChem (CID 176549001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).