2-[6-(1-ethylcyclopropyl)hexyl]-3-[5-(1-methylcyclopropyl)pentyl]benzene-1,4-diol

C26H42O2 — CID 170106596

IUPAC2-[6-(1-ethylcyclopropyl)hexyl]-3-[5-(1-methylcyclopropyl)pentyl]benzene-1,4-diol
SMILESCCC1(CCCCCCc2c(O)ccc(O)c2CCCCCC2(C)CC2)CC1
InChIInChI=1S/C26H42O2/c1-3-26(19-20-26)16-10-5-4-7-11-21-22(24(28)14-13-23(21)27)12-8-6-9-15-25(2)17-18-25/h13-14,27-28H,3-12,15-20H2,1-2H3
InChIKeyWEIPAYDSMTXKJM-UHFFFAOYSA-N
MW386.62 g/mol
LogP7.68
Rot. Bonds14

About 2-[6-(1-ethylcyclopropyl)hexyl]-3-[5-(1-methylcyclopropyl)pentyl]benzene-1,4-diol

2-[6-(1-ethylcyclopropyl)hexyl]-3-[5-(1-methylcyclopropyl)pentyl]benzene-1,4-diol (PubChem CID 170106596) has the molecular formula C26H42O2 and a molecular weight of 386.62 g/mol. Its IUPAC name is 2-[6-(1-ethylcyclopropyl)hexyl]-3-[5-(1-methylcyclopropyl)pentyl]benzene-1,4-diol.

Molecular Properties

Compound Name2-[6-(1-ethylcyclopropyl)hexyl]-3-[5-(1-methylcyclopropyl)pentyl]benzene-1,4-diol
PubChem CID170106596
Molecular FormulaC26H42O2
Molecular Weight386.62 g/mol
Exact Mass386.32
IUPAC Name2-[6-(1-ethylcyclopropyl)hexyl]-3-[5-(1-methylcyclopropyl)pentyl]benzene-1,4-diol
SMILESCCC1(CCCCCCc2c(O)ccc(O)c2CCCCCC2(C)CC2)CC1
InChIInChI=1S/C26H42O2/c1-3-26(19-20-26)16-10-5-4-7-11-21-22(24(28)14-13-23(21)27)12-8-6-9-15-25(2)17-18-25/h13-14,27-28H,3-12,15-20H2,1-2H3
InChIKeyWEIPAYDSMTXKJM-UHFFFAOYSA-N
XLogP7.68
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.62
LogP ≤ 57.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(1-ethylcyclopropyl)hexyl]-3-[5-(1-methylcyclopropyl)pentyl]benzene-1,4-diol?
The IUPAC name of 2-[6-(1-ethylcyclopropyl)hexyl]-3-[5-(1-methylcyclopropyl)pentyl]benzene-1,4-diol (CID 170106596) is 2-[6-(1-ethylcyclopropyl)hexyl]-3-[5-(1-methylcyclopropyl)pentyl]benzene-1,4-diol.
What is the SMILES notation for 2-[6-(1-ethylcyclopropyl)hexyl]-3-[5-(1-methylcyclopropyl)pentyl]benzene-1,4-diol?
The canonical SMILES for 2-[6-(1-ethylcyclopropyl)hexyl]-3-[5-(1-methylcyclopropyl)pentyl]benzene-1,4-diol is CCC1(CCCCCCc2c(O)ccc(O)c2CCCCCC2(C)CC2)CC1.
What is the InChIKey of 2-[6-(1-ethylcyclopropyl)hexyl]-3-[5-(1-methylcyclopropyl)pentyl]benzene-1,4-diol?
The InChIKey is WEIPAYDSMTXKJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42O2/c1-3-26(19-20-26)16-10-5-4-7-11-21-22(24(28)14-13-23(21)27)12-8-6-9-15-25(2)17-18-25/h13-14,27-28H,3-12,15-20H2,1-2H3.
What are the key properties of 2-[6-(1-ethylcyclopropyl)hexyl]-3-[5-(1-methylcyclopropyl)pentyl]benzene-1,4-diol?
2-[6-(1-ethylcyclopropyl)hexyl]-3-[5-(1-methylcyclopropyl)pentyl]benzene-1,4-diol has a molecular weight of 386.62 g/mol, XLogP of 7.68, 14 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(1-ethylcyclopropyl)hexyl]-3-[5-(1-methylcyclopropyl)pentyl]benzene-1,4-diol is sourced from PubChem (CID 170106596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).