1-[1-[4-[6-(6-hydroxyhexoxy)hexoxy]butyl]cycloheptyl]cycloheptan-1-ol

C30H58O4 — CID 122513051

IUPAC1-[1-[4-[6-(6-hydroxyhexoxy)hexoxy]butyl]cycloheptyl]cycloheptan-1-ol
SMILESOCCCCCCOCCCCCCOCCCCC1(C2(O)CCCCCC2)CCCCCC1
InChIInChI=1S/C30H58O4/c31-24-14-5-6-15-25-33-26-16-7-8-17-27-34-28-18-13-21-29(19-9-1-2-10-20-29)30(32)22-11-3-4-12-23-30/h31-32H,1-28H2
InChIKeyBRAKVTJZHGBQPX-UHFFFAOYSA-N
MW482.79 g/mol
LogP7.73
Rot. Bonds19

About 1-[1-[4-[6-(6-hydroxyhexoxy)hexoxy]butyl]cycloheptyl]cycloheptan-1-ol

1-[1-[4-[6-(6-hydroxyhexoxy)hexoxy]butyl]cycloheptyl]cycloheptan-1-ol (PubChem CID 122513051) has the molecular formula C30H58O4 and a molecular weight of 482.79 g/mol. Its IUPAC name is 1-[1-[4-[6-(6-hydroxyhexoxy)hexoxy]butyl]cycloheptyl]cycloheptan-1-ol.

Molecular Properties

Compound Name1-[1-[4-[6-(6-hydroxyhexoxy)hexoxy]butyl]cycloheptyl]cycloheptan-1-ol
PubChem CID122513051
Molecular FormulaC30H58O4
Molecular Weight482.79 g/mol
Exact Mass482.43
IUPAC Name1-[1-[4-[6-(6-hydroxyhexoxy)hexoxy]butyl]cycloheptyl]cycloheptan-1-ol
SMILESOCCCCCCOCCCCCCOCCCCC1(C2(O)CCCCCC2)CCCCCC1
InChIInChI=1S/C30H58O4/c31-24-14-5-6-15-25-33-26-16-7-8-17-27-34-28-18-13-21-29(19-9-1-2-10-20-29)30(32)22-11-3-4-12-23-30/h31-32H,1-28H2
InChIKeyBRAKVTJZHGBQPX-UHFFFAOYSA-N
XLogP7.73
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.79
LogP ≤ 57.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6a-(3-hydroxypropyl)-1,2,3,4,5,6-hexahydropentalen-3a-ol
CID 15182683
7-[1-(2-methoxyethyl)cyclopentyl]heptan-1-ol
CID 137487836
cyclohexane-1,1-diol;hexane-1,6-diol
CID 19371840
4-[6-(3-hydroxypropoxy)hexoxy]butan-1-ol
CID 90752305
1-(6-hydroxyhexyl)cyclopentan-1-ol
CID 70524095
ethane-1,2-diol;4-[4-(4-hydroxybutoxy)butoxy]butan-1-ol
CID 87472116
5-(2-bromoethoxy)pentan-1-ol
CID 87396378
3-[1-(aminomethyl)cyclohexyl]propan-1-ol
CID 169495228
8-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]octan-1-ol
CID 134883516
12-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]dodecan-1-ol
CID 134883585
5-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]pentan-1-ol
CID 87403032
3-[3-[3-[3-[3-[3-[3-[3-[3-[6-[3-[3-[3-[3-[3-[3-[3-[3-[3-(3-hydroxypropoxy)propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]hexoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propan-1-ol
CID 59025207

Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-[6-(6-hydroxyhexoxy)hexoxy]butyl]cycloheptyl]cycloheptan-1-ol?
The IUPAC name of 1-[1-[4-[6-(6-hydroxyhexoxy)hexoxy]butyl]cycloheptyl]cycloheptan-1-ol (CID 122513051) is 1-[1-[4-[6-(6-hydroxyhexoxy)hexoxy]butyl]cycloheptyl]cycloheptan-1-ol.
What is the SMILES notation for 1-[1-[4-[6-(6-hydroxyhexoxy)hexoxy]butyl]cycloheptyl]cycloheptan-1-ol?
The canonical SMILES for 1-[1-[4-[6-(6-hydroxyhexoxy)hexoxy]butyl]cycloheptyl]cycloheptan-1-ol is OCCCCCCOCCCCCCOCCCCC1(C2(O)CCCCCC2)CCCCCC1.
What is the InChIKey of 1-[1-[4-[6-(6-hydroxyhexoxy)hexoxy]butyl]cycloheptyl]cycloheptan-1-ol?
The InChIKey is BRAKVTJZHGBQPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H58O4/c31-24-14-5-6-15-25-33-26-16-7-8-17-27-34-28-18-13-21-29(19-9-1-2-10-20-29)30(32)22-11-3-4-12-23-30/h31-32H,1-28H2.
What are the key properties of 1-[1-[4-[6-(6-hydroxyhexoxy)hexoxy]butyl]cycloheptyl]cycloheptan-1-ol?
1-[1-[4-[6-(6-hydroxyhexoxy)hexoxy]butyl]cycloheptyl]cycloheptan-1-ol has a molecular weight of 482.79 g/mol, XLogP of 7.73, 19 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[4-[6-(6-hydroxyhexoxy)hexoxy]butyl]cycloheptyl]cycloheptan-1-ol is sourced from PubChem (CID 122513051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).