bis(4-octoxyphenyl)methanol

C29H44O3 — CID 139262063

IUPACbis(4-octoxyphenyl)methanol
SMILESCCCCCCCCOc1ccc(C(O)c2ccc(OCCCCCCCC)cc2)cc1
InChIInChI=1S/C29H44O3/c1-3-5-7-9-11-13-23-31-27-19-15-25(16-20-27)29(30)26-17-21-28(22-18-26)32-24-14-12-10-8-6-4-2/h15-22,29-30H,3-14,23-24H2,1-2H3
InChIKeyMGASFYKXNZESJZ-UHFFFAOYSA-N
MW440.67 g/mol
LogP8.25
Rot. Bonds18

About bis(4-octoxyphenyl)methanol

bis(4-octoxyphenyl)methanol (PubChem CID 139262063) has the molecular formula C29H44O3 and a molecular weight of 440.67 g/mol. Its IUPAC name is bis(4-octoxyphenyl)methanol.

Molecular Properties

Compound Namebis(4-octoxyphenyl)methanol
PubChem CID139262063
Molecular FormulaC29H44O3
Molecular Weight440.67 g/mol
Exact Mass440.33
IUPAC Namebis(4-octoxyphenyl)methanol
SMILESCCCCCCCCOc1ccc(C(O)c2ccc(OCCCCCCCC)cc2)cc1
InChIInChI=1S/C29H44O3/c1-3-5-7-9-11-13-23-31-27-19-15-25(16-20-27)29(30)26-17-21-28(22-18-26)32-24-14-12-10-8-6-4-2/h15-22,29-30H,3-14,23-24H2,1-2H3
InChIKeyMGASFYKXNZESJZ-UHFFFAOYSA-N
XLogP8.25
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.67
LogP ≤ 58.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R)-1-(4-nonoxyphenyl)ethanol
CID 78944579
(1R)-1-(4-octoxyphenyl)ethanol
CID 55223040
(1R)-1-(4-pentoxyphenyl)ethanol
CID 25324369
(3,4-dimethoxyphenyl)-(4-pentoxyphenyl)methanol
CID 140923051
[4-[hydroxy(phenyl)methyl]phenyl]-(4-octoxyphenyl)methanone
CID 57009230
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659
2-bromo-1-(4-octoxyphenyl)ethanol
CID 118331988
(4-butoxyphenyl)-(3,5-difluorophenyl)methanol
CID 105093285
1,4-dipentoxybenzene
CID 18314717
1,2-bis(4-octadecoxyphenyl)ethane-1,2-dithiol
CID 101102634
1,2-bis(4-octoxyphenyl)ethane-1,2-dithiol
CID 101102640

Frequently Asked Questions

What is the IUPAC name of bis(4-octoxyphenyl)methanol?
The IUPAC name of bis(4-octoxyphenyl)methanol (CID 139262063) is bis(4-octoxyphenyl)methanol.
What is the SMILES notation for bis(4-octoxyphenyl)methanol?
The canonical SMILES for bis(4-octoxyphenyl)methanol is CCCCCCCCOc1ccc(C(O)c2ccc(OCCCCCCCC)cc2)cc1.
What is the InChIKey of bis(4-octoxyphenyl)methanol?
The InChIKey is MGASFYKXNZESJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H44O3/c1-3-5-7-9-11-13-23-31-27-19-15-25(16-20-27)29(30)26-17-21-28(22-18-26)32-24-14-12-10-8-6-4-2/h15-22,29-30H,3-14,23-24H2,1-2H3.
What are the key properties of bis(4-octoxyphenyl)methanol?
bis(4-octoxyphenyl)methanol has a molecular weight of 440.67 g/mol, XLogP of 8.25, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-octoxyphenyl)methanol is sourced from PubChem (CID 139262063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).