4-[3-(1-ethylcyclopropyl)propyl]-3-[3-(1-methylcyclopropyl)propyl]benzene-1,2-diol

C21H32O2 — CID 170106681

IUPAC4-[3-(1-ethylcyclopropyl)propyl]-3-[3-(1-methylcyclopropyl)propyl]benzene-1,2-diol
SMILESCCC1(CCCc2ccc(O)c(O)c2CCCC2(C)CC2)CC1
InChIInChI=1S/C21H32O2/c1-3-21(14-15-21)11-4-6-16-8-9-18(22)19(23)17(16)7-5-10-20(2)12-13-20/h8-9,22-23H,3-7,10-15H2,1-2H3
InChIKeyXLYCWFKNGADDFY-UHFFFAOYSA-N
MW316.48 g/mol
LogP5.73
Rot. Bonds9

About 4-[3-(1-ethylcyclopropyl)propyl]-3-[3-(1-methylcyclopropyl)propyl]benzene-1,2-diol

4-[3-(1-ethylcyclopropyl)propyl]-3-[3-(1-methylcyclopropyl)propyl]benzene-1,2-diol (PubChem CID 170106681) has the molecular formula C21H32O2 and a molecular weight of 316.48 g/mol. Its IUPAC name is 4-[3-(1-ethylcyclopropyl)propyl]-3-[3-(1-methylcyclopropyl)propyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[3-(1-ethylcyclopropyl)propyl]-3-[3-(1-methylcyclopropyl)propyl]benzene-1,2-diol
PubChem CID170106681
Molecular FormulaC21H32O2
Molecular Weight316.48 g/mol
Exact Mass316.24
IUPAC Name4-[3-(1-ethylcyclopropyl)propyl]-3-[3-(1-methylcyclopropyl)propyl]benzene-1,2-diol
SMILESCCC1(CCCc2ccc(O)c(O)c2CCCC2(C)CC2)CC1
InChIInChI=1S/C21H32O2/c1-3-21(14-15-21)11-4-6-16-8-9-18(22)19(23)17(16)7-5-10-20(2)12-13-20/h8-9,22-23H,3-7,10-15H2,1-2H3
InChIKeyXLYCWFKNGADDFY-UHFFFAOYSA-N
XLogP5.73
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.48
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(1-ethylcyclopropyl)propyl]-3-[3-(1-methylcyclopropyl)propyl]benzene-1,2-diol?
The IUPAC name of 4-[3-(1-ethylcyclopropyl)propyl]-3-[3-(1-methylcyclopropyl)propyl]benzene-1,2-diol (CID 170106681) is 4-[3-(1-ethylcyclopropyl)propyl]-3-[3-(1-methylcyclopropyl)propyl]benzene-1,2-diol.
What is the SMILES notation for 4-[3-(1-ethylcyclopropyl)propyl]-3-[3-(1-methylcyclopropyl)propyl]benzene-1,2-diol?
The canonical SMILES for 4-[3-(1-ethylcyclopropyl)propyl]-3-[3-(1-methylcyclopropyl)propyl]benzene-1,2-diol is CCC1(CCCc2ccc(O)c(O)c2CCCC2(C)CC2)CC1.
What is the InChIKey of 4-[3-(1-ethylcyclopropyl)propyl]-3-[3-(1-methylcyclopropyl)propyl]benzene-1,2-diol?
The InChIKey is XLYCWFKNGADDFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O2/c1-3-21(14-15-21)11-4-6-16-8-9-18(22)19(23)17(16)7-5-10-20(2)12-13-20/h8-9,22-23H,3-7,10-15H2,1-2H3.
What are the key properties of 4-[3-(1-ethylcyclopropyl)propyl]-3-[3-(1-methylcyclopropyl)propyl]benzene-1,2-diol?
4-[3-(1-ethylcyclopropyl)propyl]-3-[3-(1-methylcyclopropyl)propyl]benzene-1,2-diol has a molecular weight of 316.48 g/mol, XLogP of 5.73, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1-ethylcyclopropyl)propyl]-3-[3-(1-methylcyclopropyl)propyl]benzene-1,2-diol is sourced from PubChem (CID 170106681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).