2,3-bis[(1,2-dibutylcyclohexyl)oxy]phenol

C34H58O3 — CID 67178990

IUPAC2,3-bis[(1,2-dibutylcyclohexyl)oxy]phenol
SMILESCCCCC1CCCCC1(CCCC)Oc1cccc(O)c1OC1(CCCC)CCCCC1CCCC
InChIInChI=1S/C34H58O3/c1-5-9-18-28-20-13-15-26-33(28,24-11-7-3)36-31-23-17-22-30(35)32(31)37-34(25-12-8-4)27-16-14-21-29(34)19-10-6-2/h17,22-23,28-29,35H,5-16,18-21,24-27H2,1-4H3
InChIKeyCIRICMKZWFVDLI-UHFFFAOYSA-N
MW514.84 g/mol
LogP10.77
Rot. Bonds16

About 2,3-bis[(1,2-dibutylcyclohexyl)oxy]phenol

2,3-bis[(1,2-dibutylcyclohexyl)oxy]phenol (PubChem CID 67178990) has the molecular formula C34H58O3 and a molecular weight of 514.84 g/mol. Its IUPAC name is 2,3-bis[(1,2-dibutylcyclohexyl)oxy]phenol.

Molecular Properties

Compound Name2,3-bis[(1,2-dibutylcyclohexyl)oxy]phenol
PubChem CID67178990
Molecular FormulaC34H58O3
Molecular Weight514.84 g/mol
Exact Mass514.44
IUPAC Name2,3-bis[(1,2-dibutylcyclohexyl)oxy]phenol
SMILESCCCCC1CCCCC1(CCCC)Oc1cccc(O)c1OC1(CCCC)CCCCC1CCCC
InChIInChI=1S/C34H58O3/c1-5-9-18-28-20-13-15-26-33(28,24-11-7-3)36-31-23-17-22-30(35)32(31)37-34(25-12-8-4)27-16-14-21-29(34)19-10-6-2/h17,22-23,28-29,35H,5-16,18-21,24-27H2,1-4H3
InChIKeyCIRICMKZWFVDLI-UHFFFAOYSA-N
XLogP10.77
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.84
LogP ≤ 510.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,3-bis[(1,2-dibutylcyclohexyl)oxy]phenol?
The IUPAC name of 2,3-bis[(1,2-dibutylcyclohexyl)oxy]phenol (CID 67178990) is 2,3-bis[(1,2-dibutylcyclohexyl)oxy]phenol.
What is the SMILES notation for 2,3-bis[(1,2-dibutylcyclohexyl)oxy]phenol?
The canonical SMILES for 2,3-bis[(1,2-dibutylcyclohexyl)oxy]phenol is CCCCC1CCCCC1(CCCC)Oc1cccc(O)c1OC1(CCCC)CCCCC1CCCC.
What is the InChIKey of 2,3-bis[(1,2-dibutylcyclohexyl)oxy]phenol?
The InChIKey is CIRICMKZWFVDLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H58O3/c1-5-9-18-28-20-13-15-26-33(28,24-11-7-3)36-31-23-17-22-30(35)32(31)37-34(25-12-8-4)27-16-14-21-29(34)19-10-6-2/h17,22-23,28-29,35H,5-16,18-21,24-27H2,1-4H3.
What are the key properties of 2,3-bis[(1,2-dibutylcyclohexyl)oxy]phenol?
2,3-bis[(1,2-dibutylcyclohexyl)oxy]phenol has a molecular weight of 514.84 g/mol, XLogP of 10.77, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis[(1,2-dibutylcyclohexyl)oxy]phenol is sourced from PubChem (CID 67178990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).