6-(4-ethoxy-3-propan-2-ylphenyl)heptane-3,4-diol

C18H30O3 — CID 83935306

IUPAC6-(4-ethoxy-3-propan-2-ylphenyl)heptane-3,4-diol
SMILESCCOc1ccc(C(C)CC(O)C(O)CC)cc1C(C)C
InChIInChI=1S/C18H30O3/c1-6-16(19)17(20)10-13(5)14-8-9-18(21-7-2)15(11-14)12(3)4/h8-9,11-13,16-17,19-20H,6-7,10H2,1-5H3
InChIKeyBAIVHSNVDYCDRC-UHFFFAOYSA-N
MW294.44 g/mol
LogP3.83
Rot. Bonds8

About 6-(4-ethoxy-3-propan-2-ylphenyl)heptane-3,4-diol

6-(4-ethoxy-3-propan-2-ylphenyl)heptane-3,4-diol (PubChem CID 83935306) has the molecular formula C18H30O3 and a molecular weight of 294.44 g/mol. Its IUPAC name is 6-(4-ethoxy-3-propan-2-ylphenyl)heptane-3,4-diol.

Molecular Properties

Compound Name6-(4-ethoxy-3-propan-2-ylphenyl)heptane-3,4-diol
PubChem CID83935306
Molecular FormulaC18H30O3
Molecular Weight294.44 g/mol
Exact Mass294.22
IUPAC Name6-(4-ethoxy-3-propan-2-ylphenyl)heptane-3,4-diol
SMILESCCOc1ccc(C(C)CC(O)C(O)CC)cc1C(C)C
InChIInChI=1S/C18H30O3/c1-6-16(19)17(20)10-13(5)14-8-9-18(21-7-2)15(11-14)12(3)4/h8-9,11-13,16-17,19-20H,6-7,10H2,1-5H3
InChIKeyBAIVHSNVDYCDRC-UHFFFAOYSA-N
XLogP3.83
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.44
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-(4-ethoxy-3-propan-2-ylphenyl)heptane-2,3-diol
CID 83935302
1-(4-ethoxy-3-propan-2-ylphenyl)hexane-3,4-diol
CID 83935305
1-ethoxy-4-hept-4-yn-2-yl-2-propan-2-ylbenzene
CID 83935264
1-amino-4-(3,4-diethoxyphenyl)pentan-2-ol
CID 83923626
2-[2-(3-propan-2-yl-4-propoxyphenyl)propyl]propane-1,3-diamine
CID 83935077
1,4-diethoxy-2-propan-2-ylbenzene
CID 129196403
3-(dimethylamino)-3-(4-ethoxy-3-propan-2-ylphenyl)propan-1-ol
CID 83935225
3-(dimethylamino)-3-(4-ethoxy-3-propan-2-ylphenyl)-2-methylpropan-1-ol
CID 83935223
2-(aminomethyl)-4-[4-(2-methylpropoxy)-3-propan-2-ylphenyl]pentan-1-ol
CID 83934656
3-chloro-1-(3,4-diethoxyphenyl)propane-1,2-diol
CID 171863308
2-amino-5-(4-ethoxyphenyl)hexan-3-ol
CID 83932254
5-amino-2-(3,4-dimethoxyphenyl)octan-4-ol
CID 83928886

Frequently Asked Questions

What is the IUPAC name of 6-(4-ethoxy-3-propan-2-ylphenyl)heptane-3,4-diol?
The IUPAC name of 6-(4-ethoxy-3-propan-2-ylphenyl)heptane-3,4-diol (CID 83935306) is 6-(4-ethoxy-3-propan-2-ylphenyl)heptane-3,4-diol.
What is the SMILES notation for 6-(4-ethoxy-3-propan-2-ylphenyl)heptane-3,4-diol?
The canonical SMILES for 6-(4-ethoxy-3-propan-2-ylphenyl)heptane-3,4-diol is CCOc1ccc(C(C)CC(O)C(O)CC)cc1C(C)C.
What is the InChIKey of 6-(4-ethoxy-3-propan-2-ylphenyl)heptane-3,4-diol?
The InChIKey is BAIVHSNVDYCDRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O3/c1-6-16(19)17(20)10-13(5)14-8-9-18(21-7-2)15(11-14)12(3)4/h8-9,11-13,16-17,19-20H,6-7,10H2,1-5H3.
What are the key properties of 6-(4-ethoxy-3-propan-2-ylphenyl)heptane-3,4-diol?
6-(4-ethoxy-3-propan-2-ylphenyl)heptane-3,4-diol has a molecular weight of 294.44 g/mol, XLogP of 3.83, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-ethoxy-3-propan-2-ylphenyl)heptane-3,4-diol is sourced from PubChem (CID 83935306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).