6-(2,6-dimethyl-4-propoxyphenyl)heptane-3,4-diol

C18H30O3 — CID 83940420

IUPAC6-(2,6-dimethyl-4-propoxyphenyl)heptane-3,4-diol
SMILESCCCOc1cc(C)c(C(C)CC(O)C(O)CC)c(C)c1
InChIInChI=1S/C18H30O3/c1-6-8-21-15-9-12(3)18(13(4)10-15)14(5)11-17(20)16(19)7-2/h9-10,14,16-17,19-20H,6-8,11H2,1-5H3
InChIKeyNAXGUTMJLYVKDB-UHFFFAOYSA-N
MW294.44 g/mol
LogP3.72
Rot. Bonds8

About 6-(2,6-dimethyl-4-propoxyphenyl)heptane-3,4-diol

6-(2,6-dimethyl-4-propoxyphenyl)heptane-3,4-diol (PubChem CID 83940420) has the molecular formula C18H30O3 and a molecular weight of 294.44 g/mol. Its IUPAC name is 6-(2,6-dimethyl-4-propoxyphenyl)heptane-3,4-diol.

Molecular Properties

Compound Name6-(2,6-dimethyl-4-propoxyphenyl)heptane-3,4-diol
PubChem CID83940420
Molecular FormulaC18H30O3
Molecular Weight294.44 g/mol
Exact Mass294.22
IUPAC Name6-(2,6-dimethyl-4-propoxyphenyl)heptane-3,4-diol
SMILESCCCOc1cc(C)c(C(C)CC(O)C(O)CC)c(C)c1
InChIInChI=1S/C18H30O3/c1-6-8-21-15-9-12(3)18(13(4)10-15)14(5)11-17(20)16(19)7-2/h9-10,14,16-17,19-20H,6-8,11H2,1-5H3
InChIKeyNAXGUTMJLYVKDB-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

2-(2,6-dimethyl-4-propoxyphenyl)octane-4,5-diol
CID 83940421
5-amino-2-(2,6-dimethyl-4-propoxyphenyl)octan-4-ol
CID 83940411
3-(2,6-dimethyl-4-propoxyphenyl)butanethioamide
CID 83940351
6-(3,5-dimethyl-2-propoxyphenyl)heptane-3,4-diol
CID 83942268
2,2-dichloro-1-(2,6-dimethyl-4-propoxyphenyl)ethanol
CID 164895267
2-hex-5-en-3-yl-1,3-dimethyl-5-propoxybenzene
CID 83940386
5-(2-ethyl-4-propoxyphenyl)hexane-2,3-diol
CID 83941886
2-chloro-1,3-dimethyl-5-propoxybenzene
CID 123140196
6-(2-methyl-4-phenoxyphenyl)heptane-3,4-diol
CID 83937319
5-amino-2-(4-propoxyphenyl)heptan-4-ol
CID 83932372
propan-2-yl 2,6-dimethyl-4-propoxybenzoate
CID 82552444
2-amino-5-(2,4,6-trimethylphenyl)hexan-3-ol
CID 83928281

Frequently Asked Questions

What is the IUPAC name of 6-(2,6-dimethyl-4-propoxyphenyl)heptane-3,4-diol?
The IUPAC name of 6-(2,6-dimethyl-4-propoxyphenyl)heptane-3,4-diol (CID 83940420) is 6-(2,6-dimethyl-4-propoxyphenyl)heptane-3,4-diol.
What is the SMILES notation for 6-(2,6-dimethyl-4-propoxyphenyl)heptane-3,4-diol?
The canonical SMILES for 6-(2,6-dimethyl-4-propoxyphenyl)heptane-3,4-diol is CCCOc1cc(C)c(C(C)CC(O)C(O)CC)c(C)c1.
What is the InChIKey of 6-(2,6-dimethyl-4-propoxyphenyl)heptane-3,4-diol?
The InChIKey is NAXGUTMJLYVKDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O3/c1-6-8-21-15-9-12(3)18(13(4)10-15)14(5)11-17(20)16(19)7-2/h9-10,14,16-17,19-20H,6-8,11H2,1-5H3.
What are the key properties of 6-(2,6-dimethyl-4-propoxyphenyl)heptane-3,4-diol?
6-(2,6-dimethyl-4-propoxyphenyl)heptane-3,4-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 6-(2,6-dimethyl-4-propoxyphenyl)heptane-3,4-diol is sourced from PubChem (CID 83940420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).