5-(2,3-dimethyl-4-propoxyphenyl)heptane-2,3-diol

C18H30O3 — CID 83940032

IUPAC5-(2,3-dimethyl-4-propoxyphenyl)heptane-2,3-diol
SMILESCCCOc1ccc(C(CC)CC(O)C(C)O)c(C)c1C
InChIInChI=1S/C18H30O3/c1-6-10-21-18-9-8-16(12(3)13(18)4)15(7-2)11-17(20)14(5)19/h8-9,14-15,17,19-20H,6-7,10-11H2,1-5H3
InChIKeyWEJHLMUHHSJYOB-UHFFFAOYSA-N
MW294.44 g/mol
LogP3.72
Rot. Bonds8

About 5-(2,3-dimethyl-4-propoxyphenyl)heptane-2,3-diol

5-(2,3-dimethyl-4-propoxyphenyl)heptane-2,3-diol (PubChem CID 83940032) has the molecular formula C18H30O3 and a molecular weight of 294.44 g/mol. Its IUPAC name is 5-(2,3-dimethyl-4-propoxyphenyl)heptane-2,3-diol.

Molecular Properties

Compound Name5-(2,3-dimethyl-4-propoxyphenyl)heptane-2,3-diol
PubChem CID83940032
Molecular FormulaC18H30O3
Molecular Weight294.44 g/mol
Exact Mass294.22
IUPAC Name5-(2,3-dimethyl-4-propoxyphenyl)heptane-2,3-diol
SMILESCCCOc1ccc(C(CC)CC(O)C(C)O)c(C)c1C
InChIInChI=1S/C18H30O3/c1-6-10-21-18-9-8-16(12(3)13(18)4)15(7-2)11-17(20)14(5)19/h8-9,14-15,17,19-20H,6-7,10-11H2,1-5H3
InChIKeyWEJHLMUHHSJYOB-UHFFFAOYSA-N
XLogP3.72
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 ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,3-dimethyl-4-propoxyphenyl)propan-1-ol
CID 82266399
5-(5-chloro-2-propoxyphenyl)hexane-2,3-diol
CID 83933462
2-amino-4-(dimethylamino)-1-(2,3-dimethyl-4-propoxyphenyl)butan-1-ol
CID 83939948
5-(4-ethoxy-3-propan-2-ylphenyl)heptane-2,3-diol
CID 83935302
5-(5-chloro-2-ethoxy-4-methylphenyl)heptane-2,3-diol
CID 83937694
5-(5-chloro-4-methyl-2-propoxyphenyl)hexane-2,3-diol
CID 83937822
5-(3,4-dipropoxyphenyl)pentane-2,3-diol
CID 83932064
5-(4-ethoxy-2,3-dimethylphenyl)heptan-2-one
CID 83939803
(1R)-1-(4-methyl-2-propoxyphenyl)ethanol
CID 63650759
1-ethoxy-2,3-dimethyl-4-[(Z)-oct-5-en-3-yl]benzene
CID 83939883
4-(4-ethoxy-2,3-dimethylphenyl)hexan-1-amine
CID 83939793
5-(2-ethyl-4-propoxyphenyl)hexane-2,3-diol
CID 83941886

Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dimethyl-4-propoxyphenyl)heptane-2,3-diol?
The IUPAC name of 5-(2,3-dimethyl-4-propoxyphenyl)heptane-2,3-diol (CID 83940032) is 5-(2,3-dimethyl-4-propoxyphenyl)heptane-2,3-diol.
What is the SMILES notation for 5-(2,3-dimethyl-4-propoxyphenyl)heptane-2,3-diol?
The canonical SMILES for 5-(2,3-dimethyl-4-propoxyphenyl)heptane-2,3-diol is CCCOc1ccc(C(CC)CC(O)C(C)O)c(C)c1C.
What is the InChIKey of 5-(2,3-dimethyl-4-propoxyphenyl)heptane-2,3-diol?
The InChIKey is WEJHLMUHHSJYOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O3/c1-6-10-21-18-9-8-16(12(3)13(18)4)15(7-2)11-17(20)14(5)19/h8-9,14-15,17,19-20H,6-7,10-11H2,1-5H3.
What are the key properties of 5-(2,3-dimethyl-4-propoxyphenyl)heptane-2,3-diol?
5-(2,3-dimethyl-4-propoxyphenyl)heptane-2,3-diol has a molecular weight of 294.44 g/mol, XLogP of 3.72, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-dimethyl-4-propoxyphenyl)heptane-2,3-diol is sourced from PubChem (CID 83940032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).