cyclohexane;octan-1-ol;octoxycyclohexane

C28H58O2 — CID 157453756

IUPACcyclohexane;octan-1-ol;octoxycyclohexane
SMILESC1CCCCC1.CCCCCCCCO.CCCCCCCCOC1CCCCC1
InChIInChI=1S/C14H28O.C8H18O.C6H12/c1-2-3-4-5-6-10-13-15-14-11-8-7-9-12-14;1-2-3-4-5-6-7-8-9;1-2-4-6-5-3-1/h14H,2-13H2,1H3;9H,2-8H2,1H3;1-6H2
InChIKeyBTCKQTGRTCACIS-UHFFFAOYSA-N
MW426.77 g/mol
LogP9.38
Rot. Bonds14

About cyclohexane;octan-1-ol;octoxycyclohexane

cyclohexane;octan-1-ol;octoxycyclohexane (PubChem CID 157453756) has the molecular formula C28H58O2 and a molecular weight of 426.77 g/mol. Its IUPAC name is cyclohexane;octan-1-ol;octoxycyclohexane.

Molecular Properties

Compound Namecyclohexane;octan-1-ol;octoxycyclohexane
PubChem CID157453756
Molecular FormulaC28H58O2
Molecular Weight426.77 g/mol
Exact Mass426.44
IUPAC Namecyclohexane;octan-1-ol;octoxycyclohexane
SMILESC1CCCCC1.CCCCCCCCO.CCCCCCCCOC1CCCCC1
InChIInChI=1S/C14H28O.C8H18O.C6H12/c1-2-3-4-5-6-10-13-15-14-11-8-7-9-12-14;1-2-3-4-5-6-7-8-9;1-2-4-6-5-3-1/h14H,2-13H2,1H3;9H,2-8H2,1H3;1-6H2
InChIKeyBTCKQTGRTCACIS-UHFFFAOYSA-N
XLogP9.38
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.77
LogP ≤ 59.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

pentadecoxycyclopentane
CID 155570194
octoxycyclopentane
CID 14691467
butoxycyclopentane;ethane-1,2-diol
CID 174670164
6-[4-(6-hydroxyhexoxy)cyclohexyl]oxyhexan-1-ol
CID 54433069
heptoxycyclopropane
CID 54099544
8-cycloheptyloxyoctoxycycloheptane
CID 173292672
10-butoxycyclooctadecan-1-ol
CID 91298202
butoxycyclobutane
CID 54057236
cyclopentane;heptan-1-ol
CID 67743397
3-tetradecoxycyclohexan-1-ol
CID 173215393
cyclohexanol;octan-1-ol
CID 67205561
1-(cycloheptyloxymethyl)-4-dodecoxycycloheptane
CID 91616970

Frequently Asked Questions

What is the IUPAC name of cyclohexane;octan-1-ol;octoxycyclohexane?
The IUPAC name of cyclohexane;octan-1-ol;octoxycyclohexane (CID 157453756) is cyclohexane;octan-1-ol;octoxycyclohexane.
What is the SMILES notation for cyclohexane;octan-1-ol;octoxycyclohexane?
The canonical SMILES for cyclohexane;octan-1-ol;octoxycyclohexane is C1CCCCC1.CCCCCCCCO.CCCCCCCCOC1CCCCC1.
What is the InChIKey of cyclohexane;octan-1-ol;octoxycyclohexane?
The InChIKey is BTCKQTGRTCACIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28O.C8H18O.C6H12/c1-2-3-4-5-6-10-13-15-14-11-8-7-9-12-14;1-2-3-4-5-6-7-8-9;1-2-4-6-5-3-1/h14H,2-13H2,1H3;9H,2-8H2,1H3;1-6H2.
What are the key properties of cyclohexane;octan-1-ol;octoxycyclohexane?
cyclohexane;octan-1-ol;octoxycyclohexane has a molecular weight of 426.77 g/mol, XLogP of 9.38, 14 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexane;octan-1-ol;octoxycyclohexane is sourced from PubChem (CID 157453756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).