6-(3,5-dimethyl-2-propoxyphenyl)heptane-3,4-diol

C18H30O3 — CID 83942268

IUPAC6-(3,5-dimethyl-2-propoxyphenyl)heptane-3,4-diol
SMILESCCCOc1c(C)cc(C)cc1C(C)CC(O)C(O)CC
InChIInChI=1S/C18H30O3/c1-6-8-21-18-14(5)9-12(3)10-15(18)13(4)11-17(20)16(19)7-2/h9-10,13,16-17,19-20H,6-8,11H2,1-5H3
InChIKeyZWPBJMDHABDUGX-UHFFFAOYSA-N
MW294.44 g/mol
LogP3.72
Rot. Bonds8

About 6-(3,5-dimethyl-2-propoxyphenyl)heptane-3,4-diol

6-(3,5-dimethyl-2-propoxyphenyl)heptane-3,4-diol (PubChem CID 83942268) has the molecular formula C18H30O3 and a molecular weight of 294.44 g/mol. Its IUPAC name is 6-(3,5-dimethyl-2-propoxyphenyl)heptane-3,4-diol.

Molecular Properties

Compound Name6-(3,5-dimethyl-2-propoxyphenyl)heptane-3,4-diol
PubChem CID83942268
Molecular FormulaC18H30O3
Molecular Weight294.44 g/mol
Exact Mass294.22
IUPAC Name6-(3,5-dimethyl-2-propoxyphenyl)heptane-3,4-diol
SMILESCCCOc1c(C)cc(C)cc1C(C)CC(O)C(O)CC
InChIInChI=1S/C18H30O3/c1-6-8-21-18-14(5)9-12(3)10-15(18)13(4)11-17(20)16(19)7-2/h9-10,13,16-17,19-20H,6-8,11H2,1-5H3
InChIKeyZWPBJMDHABDUGX-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-[3,5-dimethyl-2-(2-methylpropoxy)phenyl]octane-4,5-diol
CID 83942398
2-(aminomethyl)-4-(3,5-dimethyl-2-propoxyphenyl)pentan-1-ol
CID 83942169
1-(3,5-dimethyl-2-propoxyphenyl)hexane-3,4-diol
CID 83942267
6-(2,6-dimethyl-4-propoxyphenyl)heptane-3,4-diol
CID 83940420
1-amino-4-[3,5-dimethyl-2-(2-methylpropoxy)phenyl]pentan-2-ol
CID 83942386
3-(3,5-dimethyl-2-propoxyphenyl)hexanoic acid
CID 83959167
1-(3,5-dimethyl-2-propoxyphenyl)-2-piperazin-1-ylethanol
CID 82267582
1-(3,5-dimethyl-4-propoxyphenyl)ethanol
CID 91657661
6-(2-bromo-4,5-dimethylphenyl)heptane-3,4-diol
CID 83921965
2-ethoxy-1-hex-4-yn-2-yl-3,5-dimethylbenzene
CID 83942081
5-(5-chloro-4-methyl-2-propoxyphenyl)hexane-2,3-diol
CID 83937822
2-(2,6-dimethyl-4-propoxyphenyl)octane-4,5-diol
CID 83940421

Frequently Asked Questions

What is the IUPAC name of 6-(3,5-dimethyl-2-propoxyphenyl)heptane-3,4-diol?
The IUPAC name of 6-(3,5-dimethyl-2-propoxyphenyl)heptane-3,4-diol (CID 83942268) is 6-(3,5-dimethyl-2-propoxyphenyl)heptane-3,4-diol.
What is the SMILES notation for 6-(3,5-dimethyl-2-propoxyphenyl)heptane-3,4-diol?
The canonical SMILES for 6-(3,5-dimethyl-2-propoxyphenyl)heptane-3,4-diol is CCCOc1c(C)cc(C)cc1C(C)CC(O)C(O)CC.
What is the InChIKey of 6-(3,5-dimethyl-2-propoxyphenyl)heptane-3,4-diol?
The InChIKey is ZWPBJMDHABDUGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O3/c1-6-8-21-18-14(5)9-12(3)10-15(18)13(4)11-17(20)16(19)7-2/h9-10,13,16-17,19-20H,6-8,11H2,1-5H3.
What are the key properties of 6-(3,5-dimethyl-2-propoxyphenyl)heptane-3,4-diol?
6-(3,5-dimethyl-2-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-(3,5-dimethyl-2-propoxyphenyl)heptane-3,4-diol is sourced from PubChem (CID 83942268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).