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

C25H40O2 — CID 170105925

IUPAC4-[6-(1-ethylcyclopropyl)hexyl]-2-[4-(1-methylcyclopropyl)butyl]benzene-1,3-diol
SMILESCCC1(CCCCCCc2ccc(O)c(CCCCC3(C)CC3)c2O)CC1
InChIInChI=1S/C25H40O2/c1-3-25(18-19-25)15-8-5-4-6-10-20-12-13-22(26)21(23(20)27)11-7-9-14-24(2)16-17-24/h12-13,26-27H,3-11,14-19H2,1-2H3
InChIKeyHOWQMHCRPSVUHK-UHFFFAOYSA-N
MW372.59 g/mol
LogP7.29
Rot. Bonds13

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

4-[6-(1-ethylcyclopropyl)hexyl]-2-[4-(1-methylcyclopropyl)butyl]benzene-1,3-diol (PubChem CID 170105925) has the molecular formula C25H40O2 and a molecular weight of 372.59 g/mol. Its IUPAC name is 4-[6-(1-ethylcyclopropyl)hexyl]-2-[4-(1-methylcyclopropyl)butyl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[6-(1-ethylcyclopropyl)hexyl]-2-[4-(1-methylcyclopropyl)butyl]benzene-1,3-diol
PubChem CID170105925
Molecular FormulaC25H40O2
Molecular Weight372.59 g/mol
Exact Mass372.30
IUPAC Name4-[6-(1-ethylcyclopropyl)hexyl]-2-[4-(1-methylcyclopropyl)butyl]benzene-1,3-diol
SMILESCCC1(CCCCCCc2ccc(O)c(CCCCC3(C)CC3)c2O)CC1
InChIInChI=1S/C25H40O2/c1-3-25(18-19-25)15-8-5-4-6-10-20-12-13-22(26)21(23(20)27)11-7-9-14-24(2)16-17-24/h12-13,26-27H,3-11,14-19H2,1-2H3
InChIKeyHOWQMHCRPSVUHK-UHFFFAOYSA-N
XLogP7.29
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.59
LogP ≤ 57.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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
2-[6-(1-ethylcyclopropyl)hexyl]-3-[5-(1-methylcyclopropyl)pentyl]benzene-1,4-diol
CID 170106596
3-[4-(1-ethylcyclopropyl)butyl]-2-[5-(1-methylcyclopropyl)pentyl]phenol
CID 170142673
4-[3-(1-ethylcyclopropyl)propyl]-3-[3-(1-methylcyclopropyl)propyl]benzene-1,2-diol
CID 170106681
5-[4-(1-ethylcyclopropyl)butyl]-4-[5-(1-methylcyclopropyl)pentyl]benzene-1,2,3-triol
CID 170106750
4-[3-(1-ethylcyclopropyl)propyl]-2-[3-(1-iodocyclopropyl)propyl]benzene-1,3-diol
CID 170105060
5-[6-(1-ethylcyclopropyl)hexyl]-6-[5-(1-methylcyclopropyl)pentyl]benzene-1,2,4-triol
CID 170106618
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
2,3-bis[5-(1-methylcyclopropyl)pentyl]phenol
CID 170104000
2-[4-(1-methylcyclopropyl)butyl]-3-[5-(1-methylcyclopropyl)pentyl]phenol
CID 164594993
6-[4-(1-methylcyclopropyl)butyl]-3-[6-(1-methylcyclopropyl)hexyl]benzene-1,2,4-triol
CID 170103607

Frequently Asked Questions

What is the IUPAC name of 4-[6-(1-ethylcyclopropyl)hexyl]-2-[4-(1-methylcyclopropyl)butyl]benzene-1,3-diol?
The IUPAC name of 4-[6-(1-ethylcyclopropyl)hexyl]-2-[4-(1-methylcyclopropyl)butyl]benzene-1,3-diol (CID 170105925) is 4-[6-(1-ethylcyclopropyl)hexyl]-2-[4-(1-methylcyclopropyl)butyl]benzene-1,3-diol.
What is the SMILES notation for 4-[6-(1-ethylcyclopropyl)hexyl]-2-[4-(1-methylcyclopropyl)butyl]benzene-1,3-diol?
The canonical SMILES for 4-[6-(1-ethylcyclopropyl)hexyl]-2-[4-(1-methylcyclopropyl)butyl]benzene-1,3-diol is CCC1(CCCCCCc2ccc(O)c(CCCCC3(C)CC3)c2O)CC1.
What is the InChIKey of 4-[6-(1-ethylcyclopropyl)hexyl]-2-[4-(1-methylcyclopropyl)butyl]benzene-1,3-diol?
The InChIKey is HOWQMHCRPSVUHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40O2/c1-3-25(18-19-25)15-8-5-4-6-10-20-12-13-22(26)21(23(20)27)11-7-9-14-24(2)16-17-24/h12-13,26-27H,3-11,14-19H2,1-2H3.
What are the key properties of 4-[6-(1-ethylcyclopropyl)hexyl]-2-[4-(1-methylcyclopropyl)butyl]benzene-1,3-diol?
4-[6-(1-ethylcyclopropyl)hexyl]-2-[4-(1-methylcyclopropyl)butyl]benzene-1,3-diol has a molecular weight of 372.59 g/mol, XLogP of 7.29, 13 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(1-ethylcyclopropyl)hexyl]-2-[4-(1-methylcyclopropyl)butyl]benzene-1,3-diol is sourced from PubChem (CID 170105925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).