5-[6-(1-ethylcyclopropyl)hexyl]-6-[5-(1-methylcyclopropyl)pentyl]benzene-1,2,4-triol

C26H42O3 — CID 170106618

IUPAC5-[6-(1-ethylcyclopropyl)hexyl]-6-[5-(1-methylcyclopropyl)pentyl]benzene-1,2,4-triol
SMILESCCC1(CCCCCCc2c(O)cc(O)c(O)c2CCCCCC2(C)CC2)CC1
InChIInChI=1S/C26H42O3/c1-3-26(17-18-26)14-10-5-4-7-11-20-21(24(29)23(28)19-22(20)27)12-8-6-9-13-25(2)15-16-25/h19,27-29H,3-18H2,1-2H3
InChIKeyNHDPATRZQYDNNM-UHFFFAOYSA-N
MW402.62 g/mol
LogP7.39
Rot. Bonds14

About 5-[6-(1-ethylcyclopropyl)hexyl]-6-[5-(1-methylcyclopropyl)pentyl]benzene-1,2,4-triol

5-[6-(1-ethylcyclopropyl)hexyl]-6-[5-(1-methylcyclopropyl)pentyl]benzene-1,2,4-triol (PubChem CID 170106618) has the molecular formula C26H42O3 and a molecular weight of 402.62 g/mol. Its IUPAC name is 5-[6-(1-ethylcyclopropyl)hexyl]-6-[5-(1-methylcyclopropyl)pentyl]benzene-1,2,4-triol.

Molecular Properties

Compound Name5-[6-(1-ethylcyclopropyl)hexyl]-6-[5-(1-methylcyclopropyl)pentyl]benzene-1,2,4-triol
PubChem CID170106618
Molecular FormulaC26H42O3
Molecular Weight402.62 g/mol
Exact Mass402.31
IUPAC Name5-[6-(1-ethylcyclopropyl)hexyl]-6-[5-(1-methylcyclopropyl)pentyl]benzene-1,2,4-triol
SMILESCCC1(CCCCCCc2c(O)cc(O)c(O)c2CCCCCC2(C)CC2)CC1
InChIInChI=1S/C26H42O3/c1-3-26(17-18-26)14-10-5-4-7-11-20-21(24(29)23(28)19-22(20)27)12-8-6-9-13-25(2)15-16-25/h19,27-29H,3-18H2,1-2H3
InChIKeyNHDPATRZQYDNNM-UHFFFAOYSA-N
XLogP7.39
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.62
LogP ≤ 57.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[6-(1-ethylcyclopropyl)hexyl]-6-[5-(1-methylcyclopropyl)pentyl]benzene-1,2,4-triol?
The IUPAC name of 5-[6-(1-ethylcyclopropyl)hexyl]-6-[5-(1-methylcyclopropyl)pentyl]benzene-1,2,4-triol (CID 170106618) is 5-[6-(1-ethylcyclopropyl)hexyl]-6-[5-(1-methylcyclopropyl)pentyl]benzene-1,2,4-triol.
What is the SMILES notation for 5-[6-(1-ethylcyclopropyl)hexyl]-6-[5-(1-methylcyclopropyl)pentyl]benzene-1,2,4-triol?
The canonical SMILES for 5-[6-(1-ethylcyclopropyl)hexyl]-6-[5-(1-methylcyclopropyl)pentyl]benzene-1,2,4-triol is CCC1(CCCCCCc2c(O)cc(O)c(O)c2CCCCCC2(C)CC2)CC1.
What is the InChIKey of 5-[6-(1-ethylcyclopropyl)hexyl]-6-[5-(1-methylcyclopropyl)pentyl]benzene-1,2,4-triol?
The InChIKey is NHDPATRZQYDNNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42O3/c1-3-26(17-18-26)14-10-5-4-7-11-20-21(24(29)23(28)19-22(20)27)12-8-6-9-13-25(2)15-16-25/h19,27-29H,3-18H2,1-2H3.
What are the key properties of 5-[6-(1-ethylcyclopropyl)hexyl]-6-[5-(1-methylcyclopropyl)pentyl]benzene-1,2,4-triol?
5-[6-(1-ethylcyclopropyl)hexyl]-6-[5-(1-methylcyclopropyl)pentyl]benzene-1,2,4-triol has a molecular weight of 402.62 g/mol, XLogP of 7.39, 14 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(1-ethylcyclopropyl)hexyl]-6-[5-(1-methylcyclopropyl)pentyl]benzene-1,2,4-triol is sourced from PubChem (CID 170106618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).