5-(4-ethoxy-3-propan-2-ylphenyl)heptane-2,3-diol

C18H30O3 — CID 83935302

IUPAC5-(4-ethoxy-3-propan-2-ylphenyl)heptane-2,3-diol
SMILESCCOc1ccc(C(CC)CC(O)C(C)O)cc1C(C)C
InChIInChI=1S/C18H30O3/c1-6-14(11-17(20)13(5)19)15-8-9-18(21-7-2)16(10-15)12(3)4/h8-10,12-14,17,19-20H,6-7,11H2,1-5H3
InChIKeyWCSQQDSIHFUJRQ-UHFFFAOYSA-N
MW294.44 g/mol
LogP3.83
Rot. Bonds8

About 5-(4-ethoxy-3-propan-2-ylphenyl)heptane-2,3-diol

5-(4-ethoxy-3-propan-2-ylphenyl)heptane-2,3-diol (PubChem CID 83935302) has the molecular formula C18H30O3 and a molecular weight of 294.44 g/mol. Its IUPAC name is 5-(4-ethoxy-3-propan-2-ylphenyl)heptane-2,3-diol.

Molecular Properties

Compound Name5-(4-ethoxy-3-propan-2-ylphenyl)heptane-2,3-diol
PubChem CID83935302
Molecular FormulaC18H30O3
Molecular Weight294.44 g/mol
Exact Mass294.22
IUPAC Name5-(4-ethoxy-3-propan-2-ylphenyl)heptane-2,3-diol
SMILESCCOc1ccc(C(CC)CC(O)C(C)O)cc1C(C)C
InChIInChI=1S/C18H30O3/c1-6-14(11-17(20)13(5)19)15-8-9-18(21-7-2)16(10-15)12(3)4/h8-10,12-14,17,19-20H,6-7,11H2,1-5H3
InChIKeyWCSQQDSIHFUJRQ-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

6-(4-ethoxy-3-propan-2-ylphenyl)heptane-3,4-diol
CID 83935306
4-(3,4-diethoxyphenyl)hexane-1,2-diol
CID 83923632
1-(4-ethoxy-3-propan-2-ylphenyl)hexane-3,4-diol
CID 83935305
5-(5-chloro-2-ethoxy-4-methylphenyl)heptane-2,3-diol
CID 83937694
3-[4-(2-methylpropoxy)-3-propan-2-ylphenyl]pentanoic acid
CID 83958259
2-(3-chloro-4-ethoxyphenyl)butan-1-ol
CID 116964115
1-ethoxy-4-hept-4-yn-2-yl-2-propan-2-ylbenzene
CID 83935264
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
1,4-diethoxy-2-propan-2-ylbenzene
CID 129196403
3-chloro-1-(3,4-diethoxyphenyl)propane-1,2-diol
CID 171863308
5-(2,3-dimethyl-4-propoxyphenyl)heptane-2,3-diol
CID 83940032

Frequently Asked Questions

What is the IUPAC name of 5-(4-ethoxy-3-propan-2-ylphenyl)heptane-2,3-diol?
The IUPAC name of 5-(4-ethoxy-3-propan-2-ylphenyl)heptane-2,3-diol (CID 83935302) is 5-(4-ethoxy-3-propan-2-ylphenyl)heptane-2,3-diol.
What is the SMILES notation for 5-(4-ethoxy-3-propan-2-ylphenyl)heptane-2,3-diol?
The canonical SMILES for 5-(4-ethoxy-3-propan-2-ylphenyl)heptane-2,3-diol is CCOc1ccc(C(CC)CC(O)C(C)O)cc1C(C)C.
What is the InChIKey of 5-(4-ethoxy-3-propan-2-ylphenyl)heptane-2,3-diol?
The InChIKey is WCSQQDSIHFUJRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O3/c1-6-14(11-17(20)13(5)19)15-8-9-18(21-7-2)16(10-15)12(3)4/h8-10,12-14,17,19-20H,6-7,11H2,1-5H3.
What are the key properties of 5-(4-ethoxy-3-propan-2-ylphenyl)heptane-2,3-diol?
5-(4-ethoxy-3-propan-2-ylphenyl)heptane-2,3-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 5-(4-ethoxy-3-propan-2-ylphenyl)heptane-2,3-diol is sourced from PubChem (CID 83935302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).