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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Related Compounds

3-[4-(1-ethylcyclopropyl)butyl]-4-[5-(1-methylcyclopropyl)pentyl]benzene-1,2-diol
CID 170142679
4-[6-(1-ethylcyclopropyl)hexyl]-2-[4-(1-methylcyclopropyl)butyl]benzene-1,3-diol
CID 170105925
2-[6-(1-ethylcyclopropyl)hexyl]-3-[5-(1-methylcyclopropyl)pentyl]benzene-1,4-diol
CID 170106596
5-[4-(1-ethylcyclopropyl)butyl]-4-[5-(1-methylcyclopropyl)pentyl]benzene-1,2,3-triol
CID 170106750
3-[4-(1-ethylcyclopropyl)butyl]-2-[5-(1-methylcyclopropyl)pentyl]phenol
CID 170142673
4-(5,5-dimethylhexyl)-3-[5-(1-methylcyclopropyl)pentyl]benzene-1,2-diol
CID 170103950
5-[6-(1-ethylcyclopropyl)hexyl]-6-[5-(1-methylcyclopropyl)pentyl]benzene-1,2,4-triol
CID 170106618
4-[3-(1-ethylcyclopropyl)propyl]-2-[3-(1-iodocyclopropyl)propyl]benzene-1,3-diol
CID 170105060
1-[5-[3,4-dihydroxy-2-[4-(1-methylcyclopropyl)butyl]phenyl]pentyl]cyclopropane-1-carboxylic acid
CID 160909230
4,5-bis[3-(1-methylcyclopropyl)propyl]benzene-1,2,3-triol
CID 170104016
2-[6-(1-ethylcyclopropyl)hexyl]-6-[4-(1-methylcyclopropyl)butyl]benzene-1,4-diol
CID 170105935
5-[5-(1-ethylcyclopropyl)pentyl]-3-[4-(1-methylcyclopropyl)butyl]benzene-1,2-diol
CID 170142120

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).