[7-cyclooctyloxy-2-(4-cyclooctyloxybutyl)heptoxy]cyclooctane

C35H66O3 — CID 173259998

IUPAC[7-cyclooctyloxy-2-(4-cyclooctyloxybutyl)heptoxy]cyclooctane
SMILESC1CCCC(OCCCCCC(CCCCOC2CCCCCCC2)COC2CCCCCCC2)CCC1
InChIInChI=1S/C35H66O3/c1-4-12-23-33(24-13-5-1)36-29-19-10-11-21-32(31-38-35-27-16-8-3-9-17-28-35)22-18-20-30-37-34-25-14-6-2-7-15-26-34/h32-35H,1-31H2
InChIKeyLNGYTBOYEARWMD-UHFFFAOYSA-N
MW534.91 g/mol
LogP10.72
Rot. Bonds16

About [7-cyclooctyloxy-2-(4-cyclooctyloxybutyl)heptoxy]cyclooctane

[7-cyclooctyloxy-2-(4-cyclooctyloxybutyl)heptoxy]cyclooctane (PubChem CID 173259998) has the molecular formula C35H66O3 and a molecular weight of 534.91 g/mol. Its IUPAC name is [7-cyclooctyloxy-2-(4-cyclooctyloxybutyl)heptoxy]cyclooctane.

Molecular Properties

Compound Name[7-cyclooctyloxy-2-(4-cyclooctyloxybutyl)heptoxy]cyclooctane
PubChem CID173259998
Molecular FormulaC35H66O3
Molecular Weight534.91 g/mol
Exact Mass534.50
IUPAC Name[7-cyclooctyloxy-2-(4-cyclooctyloxybutyl)heptoxy]cyclooctane
SMILESC1CCCC(OCCCCCC(CCCCOC2CCCCCCC2)COC2CCCCCCC2)CCC1
InChIInChI=1S/C35H66O3/c1-4-12-23-33(24-13-5-1)36-29-19-10-11-21-32(31-38-35-27-16-8-3-9-17-28-35)22-18-20-30-37-34-25-14-6-2-7-15-26-34/h32-35H,1-31H2
InChIKeyLNGYTBOYEARWMD-UHFFFAOYSA-N
XLogP10.72
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.91
LogP ≤ 510.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [7-cyclooctyloxy-2-(4-cyclooctyloxybutyl)heptoxy]cyclooctane?
The IUPAC name of [7-cyclooctyloxy-2-(4-cyclooctyloxybutyl)heptoxy]cyclooctane (CID 173259998) is [7-cyclooctyloxy-2-(4-cyclooctyloxybutyl)heptoxy]cyclooctane.
What is the SMILES notation for [7-cyclooctyloxy-2-(4-cyclooctyloxybutyl)heptoxy]cyclooctane?
The canonical SMILES for [7-cyclooctyloxy-2-(4-cyclooctyloxybutyl)heptoxy]cyclooctane is C1CCCC(OCCCCCC(CCCCOC2CCCCCCC2)COC2CCCCCCC2)CCC1.
What is the InChIKey of [7-cyclooctyloxy-2-(4-cyclooctyloxybutyl)heptoxy]cyclooctane?
The InChIKey is LNGYTBOYEARWMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H66O3/c1-4-12-23-33(24-13-5-1)36-29-19-10-11-21-32(31-38-35-27-16-8-3-9-17-28-35)22-18-20-30-37-34-25-14-6-2-7-15-26-34/h32-35H,1-31H2.
What are the key properties of [7-cyclooctyloxy-2-(4-cyclooctyloxybutyl)heptoxy]cyclooctane?
[7-cyclooctyloxy-2-(4-cyclooctyloxybutyl)heptoxy]cyclooctane has a molecular weight of 534.91 g/mol, XLogP of 10.72, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [7-cyclooctyloxy-2-(4-cyclooctyloxybutyl)heptoxy]cyclooctane is sourced from PubChem (CID 173259998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).