1-(4-hydroxyphenyl)heptane-2,3-diol

C13H20O3 — CID 91525672

IUPAC1-(4-hydroxyphenyl)heptane-2,3-diol
SMILESCCCCC(O)C(O)Cc1ccc(O)cc1
InChIInChI=1S/C13H20O3/c1-2-3-4-12(15)13(16)9-10-5-7-11(14)8-6-10/h5-8,12-16H,2-4,9H2,1H3
InChIKeyYWKHWJXROTUADT-UHFFFAOYSA-N
MW224.30 g/mol
LogP1.85
Rot. Bonds6

About 1-(4-hydroxyphenyl)heptane-2,3-diol

1-(4-hydroxyphenyl)heptane-2,3-diol (PubChem CID 91525672) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is 1-(4-hydroxyphenyl)heptane-2,3-diol.

Molecular Properties

Compound Name1-(4-hydroxyphenyl)heptane-2,3-diol
PubChem CID91525672
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Name1-(4-hydroxyphenyl)heptane-2,3-diol
SMILESCCCCC(O)C(O)Cc1ccc(O)cc1
InChIInChI=1S/C13H20O3/c1-2-3-4-12(15)13(16)9-10-5-7-11(14)8-6-10/h5-8,12-16H,2-4,9H2,1H3
InChIKeyYWKHWJXROTUADT-UHFFFAOYSA-N
XLogP1.85
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-hydroxyphenyl)octane-2,3-diol
CID 91510264
4-(2-butylheptyl)phenol
CID 118370129
4-(2-butyltetradecyl)phenol
CID 70630098
4-[(2S,3R)-2-amino-3-hydroxydodecyl]phenol
CID 118735813
1-(4-hydroxyphenyl)heptane-3,4-diol
CID 83930457
4-(2-aminooctyl)phenol
CID 69403996
4-[2-[1-(4-hydroxyphenyl)dodecan-2-ylsulfanyl]dodecyl]phenol
CID 21440314
1-phenylhexane-2,3-diol
CID 68731092
(3S,4S)-octane-3,4-diol
CID 132990515
N-[(2S,3R)-3-hydroxy-1-(4-hydroxyphenyl)tetradecan-2-yl]acetamide
CID 156581196
4-(2,6-dibromononyl)phenol
CID 14832357
4-butylphenol;tungsten
CID 174758928

Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxyphenyl)heptane-2,3-diol?
The IUPAC name of 1-(4-hydroxyphenyl)heptane-2,3-diol (CID 91525672) is 1-(4-hydroxyphenyl)heptane-2,3-diol.
What is the SMILES notation for 1-(4-hydroxyphenyl)heptane-2,3-diol?
The canonical SMILES for 1-(4-hydroxyphenyl)heptane-2,3-diol is CCCCC(O)C(O)Cc1ccc(O)cc1.
What is the InChIKey of 1-(4-hydroxyphenyl)heptane-2,3-diol?
The InChIKey is YWKHWJXROTUADT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3/c1-2-3-4-12(15)13(16)9-10-5-7-11(14)8-6-10/h5-8,12-16H,2-4,9H2,1H3.
What are the key properties of 1-(4-hydroxyphenyl)heptane-2,3-diol?
1-(4-hydroxyphenyl)heptane-2,3-diol has a molecular weight of 224.30 g/mol, XLogP of 1.85, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxyphenyl)heptane-2,3-diol is sourced from PubChem (CID 91525672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).