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

C13H20O3 — CID 83930457

IUPAC1-(4-hydroxyphenyl)heptane-3,4-diol
SMILESCCCC(O)C(O)CCc1ccc(O)cc1
InChIInChI=1S/C13H20O3/c1-2-3-12(15)13(16)9-6-10-4-7-11(14)8-5-10/h4-5,7-8,12-16H,2-3,6,9H2,1H3
InChIKeyXBQDEGOIEGNWPT-UHFFFAOYSA-N
MW224.30 g/mol
LogP1.85
Rot. Bonds6

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

1-(4-hydroxyphenyl)heptane-3,4-diol (PubChem CID 83930457) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is 1-(4-hydroxyphenyl)heptane-3,4-diol.

Molecular Properties

Compound Name1-(4-hydroxyphenyl)heptane-3,4-diol
PubChem CID83930457
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Name1-(4-hydroxyphenyl)heptane-3,4-diol
SMILESCCCC(O)C(O)CCc1ccc(O)cc1
InChIInChI=1S/C13H20O3/c1-2-3-12(15)13(16)9-6-10-4-7-11(14)8-5-10/h4-5,7-8,12-16H,2-3,6,9H2,1H3
InChIKeyXBQDEGOIEGNWPT-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

4-(3,5-dimethyloctyl)phenol
CID 174906830
1-(4-hydroxy-3-methylphenyl)heptane-3,4-diol
CID 112717303
1-(4-hydroxyphenyl)heptane-2,3-diol
CID 91525672
4-(3-methylpentyl)phenol
CID 57225129
1-(4-hydroxyphenyl)octane-2,3-diol
CID 91510264
(3R,5R)-1,7-bis(4-hydroxyphenyl)heptane-3,5-diol
CID 11034432
4-(3-amino-3-hydroxypropyl)phenol
CID 57225186
4-(3-heptyldodecyl)phenol
CID 118876079
4-[3-hydroxy-4-(4-hydroxyphenyl)butyl]phenol
CID 66690172
4-[3-(2-methylpentylamino)butyl]phenol
CID 43746652
1-(3-tert-butyl-4-methylphenyl)heptane-3,4-diol
CID 83939274
4-[(1S,2R)-1-amino-2-hydroxypentyl]phenol
CID 171162104

Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxyphenyl)heptane-3,4-diol?
The IUPAC name of 1-(4-hydroxyphenyl)heptane-3,4-diol (CID 83930457) is 1-(4-hydroxyphenyl)heptane-3,4-diol.
What is the SMILES notation for 1-(4-hydroxyphenyl)heptane-3,4-diol?
The canonical SMILES for 1-(4-hydroxyphenyl)heptane-3,4-diol is CCCC(O)C(O)CCc1ccc(O)cc1.
What is the InChIKey of 1-(4-hydroxyphenyl)heptane-3,4-diol?
The InChIKey is XBQDEGOIEGNWPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3/c1-2-3-12(15)13(16)9-6-10-4-7-11(14)8-5-10/h4-5,7-8,12-16H,2-3,6,9H2,1H3.
What are the key properties of 1-(4-hydroxyphenyl)heptane-3,4-diol?
1-(4-hydroxyphenyl)heptane-3,4-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-3,4-diol is sourced from PubChem (CID 83930457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).