4,5-bis[3-(1-methylcyclopropyl)propyl]benzene-1,2,3-triol

C20H30O3 — CID 170104016

IUPAC4,5-bis[3-(1-methylcyclopropyl)propyl]benzene-1,2,3-triol
SMILESCC1(CCCc2cc(O)c(O)c(O)c2CCCC2(C)CC2)CC1
InChIInChI=1S/C20H30O3/c1-19(9-10-19)7-3-5-14-13-16(21)18(23)17(22)15(14)6-4-8-20(2)11-12-20/h13,21-23H,3-12H2,1-2H3
InChIKeyGITPVMFKBLGGBX-UHFFFAOYSA-N
MW318.46 g/mol
LogP5.05
Rot. Bonds8

About 4,5-bis[3-(1-methylcyclopropyl)propyl]benzene-1,2,3-triol

4,5-bis[3-(1-methylcyclopropyl)propyl]benzene-1,2,3-triol (PubChem CID 170104016) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is 4,5-bis[3-(1-methylcyclopropyl)propyl]benzene-1,2,3-triol.

Molecular Properties

Compound Name4,5-bis[3-(1-methylcyclopropyl)propyl]benzene-1,2,3-triol
PubChem CID170104016
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name4,5-bis[3-(1-methylcyclopropyl)propyl]benzene-1,2,3-triol
SMILESCC1(CCCc2cc(O)c(O)c(O)c2CCCC2(C)CC2)CC1
InChIInChI=1S/C20H30O3/c1-19(9-10-19)7-3-5-14-13-16(21)18(23)17(22)15(14)6-4-8-20(2)11-12-20/h13,21-23H,3-12H2,1-2H3
InChIKeyGITPVMFKBLGGBX-UHFFFAOYSA-N
XLogP5.05
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.46
LogP ≤ 55.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 4,5-bis[3-(1-methylcyclopropyl)propyl]benzene-1,2,3-triol?
The IUPAC name of 4,5-bis[3-(1-methylcyclopropyl)propyl]benzene-1,2,3-triol (CID 170104016) is 4,5-bis[3-(1-methylcyclopropyl)propyl]benzene-1,2,3-triol.
What is the SMILES notation for 4,5-bis[3-(1-methylcyclopropyl)propyl]benzene-1,2,3-triol?
The canonical SMILES for 4,5-bis[3-(1-methylcyclopropyl)propyl]benzene-1,2,3-triol is CC1(CCCc2cc(O)c(O)c(O)c2CCCC2(C)CC2)CC1.
What is the InChIKey of 4,5-bis[3-(1-methylcyclopropyl)propyl]benzene-1,2,3-triol?
The InChIKey is GITPVMFKBLGGBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O3/c1-19(9-10-19)7-3-5-14-13-16(21)18(23)17(22)15(14)6-4-8-20(2)11-12-20/h13,21-23H,3-12H2,1-2H3.
What are the key properties of 4,5-bis[3-(1-methylcyclopropyl)propyl]benzene-1,2,3-triol?
4,5-bis[3-(1-methylcyclopropyl)propyl]benzene-1,2,3-triol has a molecular weight of 318.46 g/mol, XLogP of 5.05, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-bis[3-(1-methylcyclopropyl)propyl]benzene-1,2,3-triol is sourced from PubChem (CID 170104016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).