2-butyl-7-[4-hydroxy-3-(hydroxymethyl)phenyl]heptane-1,3,5-triol

C18H30O5 — CID 71109870

IUPAC2-butyl-7-[4-hydroxy-3-(hydroxymethyl)phenyl]heptane-1,3,5-triol
SMILESCCCCC(CO)C(O)CC(O)CCc1ccc(O)c(CO)c1
InChIInChI=1S/C18H30O5/c1-2-3-4-14(11-19)18(23)10-16(21)7-5-13-6-8-17(22)15(9-13)12-20/h6,8-9,14,16,18-23H,2-5,7,10-12H2,1H3
InChIKeyWUBLYUQOLUPLMS-UHFFFAOYSA-N
MW326.43 g/mol
LogP1.73
Rot. Bonds11

About 2-butyl-7-[4-hydroxy-3-(hydroxymethyl)phenyl]heptane-1,3,5-triol

2-butyl-7-[4-hydroxy-3-(hydroxymethyl)phenyl]heptane-1,3,5-triol (PubChem CID 71109870) has the molecular formula C18H30O5 and a molecular weight of 326.43 g/mol. Its IUPAC name is 2-butyl-7-[4-hydroxy-3-(hydroxymethyl)phenyl]heptane-1,3,5-triol.

Molecular Properties

Compound Name2-butyl-7-[4-hydroxy-3-(hydroxymethyl)phenyl]heptane-1,3,5-triol
PubChem CID71109870
Molecular FormulaC18H30O5
Molecular Weight326.43 g/mol
Exact Mass326.21
IUPAC Name2-butyl-7-[4-hydroxy-3-(hydroxymethyl)phenyl]heptane-1,3,5-triol
SMILESCCCCC(CO)C(O)CC(O)CCc1ccc(O)c(CO)c1
InChIInChI=1S/C18H30O5/c1-2-3-4-14(11-19)18(23)10-16(21)7-5-13-6-8-17(22)15(9-13)12-20/h6,8-9,14,16,18-23H,2-5,7,10-12H2,1H3
InChIKeyWUBLYUQOLUPLMS-UHFFFAOYSA-N
XLogP1.73
TPSA101.15 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.43
LogP ≤ 51.73
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

2-butyl-8-[4-hydroxy-3-(hydroxymethyl)phenyl]-6-oxooctanoic acid
CID 71109558
4-nonyl-2-pentylphenol
CID 86162849
4-(3-hydroxyheptyl)-2-methoxyphenol
CID 142945422
ethane;1-(4-hydroxy-3-methoxyphenyl)decane-3,5-diol
CID 156738617
2-butyl-4-[(3-butyl-4-hydroxyphenyl)methyl]phenol
CID 121386327
[3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)dodecan-5-yl]oxidanium
CID 143193328
(3R,5S)-1-(3-hydroxy-4-methoxyphenyl)dodecane-3,5-diol
CID 163030522
2-ethyl-4-heptylphenol
CID 58289223
(3R,5R)-1,7-bis(4-hydroxy-3-methoxyphenyl)heptane-3,5-diol
CID 10883331
2-butyl-4-(2-trimethylsilylethyl)phenol
CID 150413765
2-butylhexane-1,3-diol
CID 18522832
2-(4-fluorooctyl)phenol
CID 70022648

Frequently Asked Questions

What is the IUPAC name of 2-butyl-7-[4-hydroxy-3-(hydroxymethyl)phenyl]heptane-1,3,5-triol?
The IUPAC name of 2-butyl-7-[4-hydroxy-3-(hydroxymethyl)phenyl]heptane-1,3,5-triol (CID 71109870) is 2-butyl-7-[4-hydroxy-3-(hydroxymethyl)phenyl]heptane-1,3,5-triol.
What is the SMILES notation for 2-butyl-7-[4-hydroxy-3-(hydroxymethyl)phenyl]heptane-1,3,5-triol?
The canonical SMILES for 2-butyl-7-[4-hydroxy-3-(hydroxymethyl)phenyl]heptane-1,3,5-triol is CCCCC(CO)C(O)CC(O)CCc1ccc(O)c(CO)c1.
What is the InChIKey of 2-butyl-7-[4-hydroxy-3-(hydroxymethyl)phenyl]heptane-1,3,5-triol?
The InChIKey is WUBLYUQOLUPLMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O5/c1-2-3-4-14(11-19)18(23)10-16(21)7-5-13-6-8-17(22)15(9-13)12-20/h6,8-9,14,16,18-23H,2-5,7,10-12H2,1H3.
What are the key properties of 2-butyl-7-[4-hydroxy-3-(hydroxymethyl)phenyl]heptane-1,3,5-triol?
2-butyl-7-[4-hydroxy-3-(hydroxymethyl)phenyl]heptane-1,3,5-triol has a molecular weight of 326.43 g/mol, XLogP of 1.73, 11 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-7-[4-hydroxy-3-(hydroxymethyl)phenyl]heptane-1,3,5-triol is sourced from PubChem (CID 71109870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).