5-[4-(1-ethylcyclopropyl)butyl]-4-[5-(1-methylcyclopropyl)pentyl]benzene-1,2,3-triol

C24H38O3 — CID 170106750

IUPAC5-[4-(1-ethylcyclopropyl)butyl]-4-[5-(1-methylcyclopropyl)pentyl]benzene-1,2,3-triol
SMILESCCC1(CCCCc2cc(O)c(O)c(O)c2CCCCCC2(C)CC2)CC1
InChIInChI=1S/C24H38O3/c1-3-24(15-16-24)12-8-6-9-18-17-20(25)22(27)21(26)19(18)10-5-4-7-11-23(2)13-14-23/h17,25-27H,3-16H2,1-2H3
InChIKeySIYYDYONNRZGSE-UHFFFAOYSA-N
MW374.57 g/mol
LogP6.61
Rot. Bonds12

About 5-[4-(1-ethylcyclopropyl)butyl]-4-[5-(1-methylcyclopropyl)pentyl]benzene-1,2,3-triol

5-[4-(1-ethylcyclopropyl)butyl]-4-[5-(1-methylcyclopropyl)pentyl]benzene-1,2,3-triol (PubChem CID 170106750) has the molecular formula C24H38O3 and a molecular weight of 374.57 g/mol. Its IUPAC name is 5-[4-(1-ethylcyclopropyl)butyl]-4-[5-(1-methylcyclopropyl)pentyl]benzene-1,2,3-triol.

Molecular Properties

Compound Name5-[4-(1-ethylcyclopropyl)butyl]-4-[5-(1-methylcyclopropyl)pentyl]benzene-1,2,3-triol
PubChem CID170106750
Molecular FormulaC24H38O3
Molecular Weight374.57 g/mol
Exact Mass374.28
IUPAC Name5-[4-(1-ethylcyclopropyl)butyl]-4-[5-(1-methylcyclopropyl)pentyl]benzene-1,2,3-triol
SMILESCCC1(CCCCc2cc(O)c(O)c(O)c2CCCCCC2(C)CC2)CC1
InChIInChI=1S/C24H38O3/c1-3-24(15-16-24)12-8-6-9-18-17-20(25)22(27)21(26)19(18)10-5-4-7-11-23(2)13-14-23/h17,25-27H,3-16H2,1-2H3
InChIKeySIYYDYONNRZGSE-UHFFFAOYSA-N
XLogP6.61
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.57
LogP ≤ 56.61
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'}

Analyze 5-[4-(1-ethylcyclopropyl)butyl]-4-[5-(1-methylcyclopropyl)pentyl]benzene-1,2,3-triol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[4-(1-ethylcyclopropyl)butyl]-4-[5-(1-methylcyclopropyl)pentyl]benzene-1,2-diol
CID 170142679
5-[6-(1-ethylcyclopropyl)hexyl]-6-[5-(1-methylcyclopropyl)pentyl]benzene-1,2,4-triol
CID 170106618
4,5-bis[3-(1-methylcyclopropyl)propyl]benzene-1,2,3-triol
CID 170104016
4-[6-(1-ethylcyclopropyl)hexyl]-2-[4-(1-methylcyclopropyl)butyl]benzene-1,3-diol
CID 170105925
5-[5-(1-ethylcyclopropyl)pentyl]-3-[4-(1-methylcyclopropyl)butyl]benzene-1,2-diol
CID 170142120
2-[6-(1-ethylcyclopropyl)hexyl]-6-[4-(1-methylcyclopropyl)butyl]benzene-1,4-diol
CID 170105935
2-[6-(1-ethylcyclopropyl)hexyl]-3-[5-(1-methylcyclopropyl)pentyl]benzene-1,4-diol
CID 170106596
4-(5,5-dimethylhexyl)-5-[5-(1-methylcyclopropyl)pentyl]benzene-1,2,3-triol
CID 170103959
3-[4-(1-ethylcyclopropyl)butyl]-2-[5-(1-methylcyclopropyl)pentyl]phenol
CID 170142673
4-(7,7-dimethylnonyl)-5-[6-(1-methylcyclopropyl)hexyl]benzene-1,2,3-triol
CID 170106499
6-[4-(1-methylcyclopropyl)butyl]-3-[6-(1-methylcyclopropyl)hexyl]benzene-1,2,4-triol
CID 170103607
4-[3-(1-ethylcyclopropyl)propyl]-3-[3-(1-methylcyclopropyl)propyl]benzene-1,2-diol
CID 170106681

Frequently Asked Questions

What is the IUPAC name of 5-[4-(1-ethylcyclopropyl)butyl]-4-[5-(1-methylcyclopropyl)pentyl]benzene-1,2,3-triol?
The IUPAC name of 5-[4-(1-ethylcyclopropyl)butyl]-4-[5-(1-methylcyclopropyl)pentyl]benzene-1,2,3-triol (CID 170106750) is 5-[4-(1-ethylcyclopropyl)butyl]-4-[5-(1-methylcyclopropyl)pentyl]benzene-1,2,3-triol.
What is the SMILES notation for 5-[4-(1-ethylcyclopropyl)butyl]-4-[5-(1-methylcyclopropyl)pentyl]benzene-1,2,3-triol?
The canonical SMILES for 5-[4-(1-ethylcyclopropyl)butyl]-4-[5-(1-methylcyclopropyl)pentyl]benzene-1,2,3-triol is CCC1(CCCCc2cc(O)c(O)c(O)c2CCCCCC2(C)CC2)CC1.
What is the InChIKey of 5-[4-(1-ethylcyclopropyl)butyl]-4-[5-(1-methylcyclopropyl)pentyl]benzene-1,2,3-triol?
The InChIKey is SIYYDYONNRZGSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38O3/c1-3-24(15-16-24)12-8-6-9-18-17-20(25)22(27)21(26)19(18)10-5-4-7-11-23(2)13-14-23/h17,25-27H,3-16H2,1-2H3.
What are the key properties of 5-[4-(1-ethylcyclopropyl)butyl]-4-[5-(1-methylcyclopropyl)pentyl]benzene-1,2,3-triol?
5-[4-(1-ethylcyclopropyl)butyl]-4-[5-(1-methylcyclopropyl)pentyl]benzene-1,2,3-triol has a molecular weight of 374.57 g/mol, XLogP of 6.61, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(1-ethylcyclopropyl)butyl]-4-[5-(1-methylcyclopropyl)pentyl]benzene-1,2,3-triol is sourced from PubChem (CID 170106750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).