4-[2-(4-hydroxy-2,3-dipropoxyphenyl)propan-2-yl]-2,3-dipropoxyphenol

C27H40O6 — CID 139603003

IUPAC4-[2-(4-hydroxy-2,3-dipropoxyphenyl)propan-2-yl]-2,3-dipropoxyphenol
SMILESCCCOc1c(O)ccc(C(C)(C)c2ccc(O)c(OCCC)c2OCCC)c1OCCC
InChIInChI=1S/C27H40O6/c1-7-15-30-23-19(11-13-21(28)25(23)32-17-9-3)27(5,6)20-12-14-22(29)26(33-18-10-4)24(20)31-16-8-2/h11-14,28-29H,7-10,15-18H2,1-6H3
InChIKeyRQVGDZDMSKWUFT-UHFFFAOYSA-N
MW460.61 g/mol
LogP6.58
Rot. Bonds14

About 4-[2-(4-hydroxy-2,3-dipropoxyphenyl)propan-2-yl]-2,3-dipropoxyphenol

4-[2-(4-hydroxy-2,3-dipropoxyphenyl)propan-2-yl]-2,3-dipropoxyphenol (PubChem CID 139603003) has the molecular formula C27H40O6 and a molecular weight of 460.61 g/mol. Its IUPAC name is 4-[2-(4-hydroxy-2,3-dipropoxyphenyl)propan-2-yl]-2,3-dipropoxyphenol.

Molecular Properties

Compound Name4-[2-(4-hydroxy-2,3-dipropoxyphenyl)propan-2-yl]-2,3-dipropoxyphenol
PubChem CID139603003
Molecular FormulaC27H40O6
Molecular Weight460.61 g/mol
Exact Mass460.28
IUPAC Name4-[2-(4-hydroxy-2,3-dipropoxyphenyl)propan-2-yl]-2,3-dipropoxyphenol
SMILESCCCOc1c(O)ccc(C(C)(C)c2ccc(O)c(OCCC)c2OCCC)c1OCCC
InChIInChI=1S/C27H40O6/c1-7-15-30-23-19(11-13-21(28)25(23)32-17-9-3)27(5,6)20-12-14-22(29)26(33-18-10-4)24(20)31-16-8-2/h11-14,28-29H,7-10,15-18H2,1-6H3
InChIKeyRQVGDZDMSKWUFT-UHFFFAOYSA-N
XLogP6.58
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.61
LogP ≤ 56.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[2-(4-hydroxy-2-phenyl-3-propoxyphenyl)propan-2-yl]-3-phenyl-2-propoxyphenol
CID 174711002
ethane;3-methyl-2-propoxyphenol
CID 143473467
3-ethoxy-2-propoxyphenol
CID 174814735
2-butoxybenzene-1,3-diol
CID 101011168
2,3,4-tridodecoxyphenol
CID 67180426
4-[2-(4-hydroxynaphthalen-1-yl)pentan-2-yl]naphthalen-1-ol
CID 54384901
3,5-dichloro-2-propoxyphenol
CID 82267104
4-hexyl-3-propoxybenzene-1,2-diol
CID 154435439
4-[2-(2,3,4-trihydroxyphenyl)propan-2-yl]benzene-1,2,3-triol
CID 19739486
2,3-dipentoxyphenol
CID 57426098
6-methyl-2-propoxypyridin-3-ol
CID 125426355
2-butoxy-3-ethylphenol
CID 67732111

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-hydroxy-2,3-dipropoxyphenyl)propan-2-yl]-2,3-dipropoxyphenol?
The IUPAC name of 4-[2-(4-hydroxy-2,3-dipropoxyphenyl)propan-2-yl]-2,3-dipropoxyphenol (CID 139603003) is 4-[2-(4-hydroxy-2,3-dipropoxyphenyl)propan-2-yl]-2,3-dipropoxyphenol.
What is the SMILES notation for 4-[2-(4-hydroxy-2,3-dipropoxyphenyl)propan-2-yl]-2,3-dipropoxyphenol?
The canonical SMILES for 4-[2-(4-hydroxy-2,3-dipropoxyphenyl)propan-2-yl]-2,3-dipropoxyphenol is CCCOc1c(O)ccc(C(C)(C)c2ccc(O)c(OCCC)c2OCCC)c1OCCC.
What is the InChIKey of 4-[2-(4-hydroxy-2,3-dipropoxyphenyl)propan-2-yl]-2,3-dipropoxyphenol?
The InChIKey is RQVGDZDMSKWUFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40O6/c1-7-15-30-23-19(11-13-21(28)25(23)32-17-9-3)27(5,6)20-12-14-22(29)26(33-18-10-4)24(20)31-16-8-2/h11-14,28-29H,7-10,15-18H2,1-6H3.
What are the key properties of 4-[2-(4-hydroxy-2,3-dipropoxyphenyl)propan-2-yl]-2,3-dipropoxyphenol?
4-[2-(4-hydroxy-2,3-dipropoxyphenyl)propan-2-yl]-2,3-dipropoxyphenol has a molecular weight of 460.61 g/mol, XLogP of 6.58, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-hydroxy-2,3-dipropoxyphenyl)propan-2-yl]-2,3-dipropoxyphenol is sourced from PubChem (CID 139603003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).