8-[2-[[3,4-bis(hydroxymethyl)phenyl]methoxy]phenyl]-3-ethylnonan-3-ol

C26H38O4 — CID 70187711

IUPAC8-[2-[[3,4-bis(hydroxymethyl)phenyl]methoxy]phenyl]-3-ethylnonan-3-ol
SMILESCCC(O)(CC)CCCCC(C)c1ccccc1OCc1ccc(CO)c(CO)c1
InChIInChI=1S/C26H38O4/c1-4-26(29,5-2)15-9-8-10-20(3)24-11-6-7-12-25(24)30-19-21-13-14-22(17-27)23(16-21)18-28/h6-7,11-14,16,20,27-29H,4-5,8-10,15,17-19H2,1-3H3
InChIKeyNQPSDMNGBWVQLK-UHFFFAOYSA-N
MW414.59 g/mol
LogP5.47
Rot. Bonds13

About 8-[2-[[3,4-bis(hydroxymethyl)phenyl]methoxy]phenyl]-3-ethylnonan-3-ol

8-[2-[[3,4-bis(hydroxymethyl)phenyl]methoxy]phenyl]-3-ethylnonan-3-ol (PubChem CID 70187711) has the molecular formula C26H38O4 and a molecular weight of 414.59 g/mol. Its IUPAC name is 8-[2-[[3,4-bis(hydroxymethyl)phenyl]methoxy]phenyl]-3-ethylnonan-3-ol.

Molecular Properties

Compound Name8-[2-[[3,4-bis(hydroxymethyl)phenyl]methoxy]phenyl]-3-ethylnonan-3-ol
PubChem CID70187711
Molecular FormulaC26H38O4
Molecular Weight414.59 g/mol
Exact Mass414.28
IUPAC Name8-[2-[[3,4-bis(hydroxymethyl)phenyl]methoxy]phenyl]-3-ethylnonan-3-ol
SMILESCCC(O)(CC)CCCCC(C)c1ccccc1OCc1ccc(CO)c(CO)c1
InChIInChI=1S/C26H38O4/c1-4-26(29,5-2)15-9-8-10-20(3)24-11-6-7-12-25(24)30-19-21-13-14-22(17-27)23(16-21)18-28/h6-7,11-14,16,20,27-29H,4-5,8-10,15,17-19H2,1-3H3
InChIKeyNQPSDMNGBWVQLK-UHFFFAOYSA-N
XLogP5.47
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.59
LogP ≤ 55.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[3-[[3,4-bis(hydroxymethyl)phenyl]methoxy]-2-methylphenyl]-3,5-dimethylphenyl]pentan-3-ol
CID 10182294
1-[4-[3-[[3,4-bis(hydroxymethyl)phenyl]methoxy]-2-methylphenyl]phenyl]pentan-1-ol
CID 70142648
2-bromo-5-[(2-butan-2-ylphenoxy)methyl]aniline
CID 115557453
5-[(2-butan-2-ylphenoxy)methyl]-2-chloroaniline
CID 43349954
5-[(2-butan-2-ylphenoxy)methyl]-2-methoxyaniline
CID 43111870
[3-bromo-4-[(2-butan-2-ylphenoxy)methyl]phenyl]methanamine
CID 102773238
2-(hydroxymethyl)-4-[[3-(6-hydroxy-6-methylheptan-2-yl)phenoxy]methyl]phenol
CID 23439703
4-[(2-butan-2-ylphenoxy)methyl]benzonitrile
CID 43081608
(1S)-1-[2-[(3,4-difluorophenyl)methoxy]phenyl]ethanol
CID 82918200
(1S)-1-[2-[(3,4-dimethoxyphenyl)methoxy]phenyl]ethanol
CID 63364724
(1R)-1-(2-phenylmethoxyphenyl)pentan-1-amine;hydrochloride
CID 171214274
2-chloro-1-[1-(4-ethyl-3-propan-2-ylphenyl)propan-2-yl]-4-[(2-propan-2-ylphenoxy)methyl]benzene
CID 146252989

Frequently Asked Questions

What is the IUPAC name of 8-[2-[[3,4-bis(hydroxymethyl)phenyl]methoxy]phenyl]-3-ethylnonan-3-ol?
The IUPAC name of 8-[2-[[3,4-bis(hydroxymethyl)phenyl]methoxy]phenyl]-3-ethylnonan-3-ol (CID 70187711) is 8-[2-[[3,4-bis(hydroxymethyl)phenyl]methoxy]phenyl]-3-ethylnonan-3-ol.
What is the SMILES notation for 8-[2-[[3,4-bis(hydroxymethyl)phenyl]methoxy]phenyl]-3-ethylnonan-3-ol?
The canonical SMILES for 8-[2-[[3,4-bis(hydroxymethyl)phenyl]methoxy]phenyl]-3-ethylnonan-3-ol is CCC(O)(CC)CCCCC(C)c1ccccc1OCc1ccc(CO)c(CO)c1.
What is the InChIKey of 8-[2-[[3,4-bis(hydroxymethyl)phenyl]methoxy]phenyl]-3-ethylnonan-3-ol?
The InChIKey is NQPSDMNGBWVQLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38O4/c1-4-26(29,5-2)15-9-8-10-20(3)24-11-6-7-12-25(24)30-19-21-13-14-22(17-27)23(16-21)18-28/h6-7,11-14,16,20,27-29H,4-5,8-10,15,17-19H2,1-3H3.
What are the key properties of 8-[2-[[3,4-bis(hydroxymethyl)phenyl]methoxy]phenyl]-3-ethylnonan-3-ol?
8-[2-[[3,4-bis(hydroxymethyl)phenyl]methoxy]phenyl]-3-ethylnonan-3-ol has a molecular weight of 414.59 g/mol, XLogP of 5.47, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-[[3,4-bis(hydroxymethyl)phenyl]methoxy]phenyl]-3-ethylnonan-3-ol is sourced from PubChem (CID 70187711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).