5-(3-methoxyphenyl)heptane-2,3-diol

C14H22O3 — CID 83928989

IUPAC5-(3-methoxyphenyl)heptane-2,3-diol
SMILESCCC(CC(O)C(C)O)c1cccc(OC)c1
InChIInChI=1S/C14H22O3/c1-4-11(9-14(16)10(2)15)12-6-5-7-13(8-12)17-3/h5-8,10-11,14-16H,4,9H2,1-3H3
InChIKeyDGWWPNJNVHSOSX-UHFFFAOYSA-N
MW238.33 g/mol
LogP2.32
Rot. Bonds6

About 5-(3-methoxyphenyl)heptane-2,3-diol

5-(3-methoxyphenyl)heptane-2,3-diol (PubChem CID 83928989) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is 5-(3-methoxyphenyl)heptane-2,3-diol.

Molecular Properties

Compound Name5-(3-methoxyphenyl)heptane-2,3-diol
PubChem CID83928989
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Name5-(3-methoxyphenyl)heptane-2,3-diol
SMILESCCC(CC(O)C(C)O)c1cccc(OC)c1
InChIInChI=1S/C14H22O3/c1-4-11(9-14(16)10(2)15)12-6-5-7-13(8-12)17-3/h5-8,10-11,14-16H,4,9H2,1-3H3
InChIKeyDGWWPNJNVHSOSX-UHFFFAOYSA-N
XLogP2.32
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(1R)-1-(3-methoxyphenyl)-2-methylbutan-1-ol
CID 102519814
2-(aminomethyl)-4-(3-methoxyphenyl)hexanoic acid
CID 69269480
(1R)-1-(3-methoxyphenyl)ethanol
CID 10219539
(3S)-3-(3-methoxyphenyl)pentanal
CID 118647969
(1S,2R)-1-amino-1-(3-methoxyphenyl)butan-2-ol;hydrochloride
CID 171161967
3-(3-methoxyphenyl)-5-methylhexan-1-ol
CID 112507986
1-(1,3-dichloropropan-2-yl)-3-methoxybenzene
CID 70178746
1-(3-methoxyphenyl)butan-1-ol
CID 2793894
5-(4-hydroxy-3-methylphenyl)heptane-2,3-diol
CID 112717297
1-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]butan-2-ol
CID 81373116
1-(3-methoxyphenyl)-2-(propan-2-ylamino)butan-1-ol
CID 82314283
1-methoxy-3-[3-(3-methoxyphenyl)butan-2-yl]benzene
CID 12861418

Frequently Asked Questions

What is the IUPAC name of 5-(3-methoxyphenyl)heptane-2,3-diol?
The IUPAC name of 5-(3-methoxyphenyl)heptane-2,3-diol (CID 83928989) is 5-(3-methoxyphenyl)heptane-2,3-diol.
What is the SMILES notation for 5-(3-methoxyphenyl)heptane-2,3-diol?
The canonical SMILES for 5-(3-methoxyphenyl)heptane-2,3-diol is CCC(CC(O)C(C)O)c1cccc(OC)c1.
What is the InChIKey of 5-(3-methoxyphenyl)heptane-2,3-diol?
The InChIKey is DGWWPNJNVHSOSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O3/c1-4-11(9-14(16)10(2)15)12-6-5-7-13(8-12)17-3/h5-8,10-11,14-16H,4,9H2,1-3H3.
What are the key properties of 5-(3-methoxyphenyl)heptane-2,3-diol?
5-(3-methoxyphenyl)heptane-2,3-diol has a molecular weight of 238.33 g/mol, XLogP of 2.32, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methoxyphenyl)heptane-2,3-diol is sourced from PubChem (CID 83928989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).