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

C24H38O2 — CID 170142120

IUPAC5-[5-(1-ethylcyclopropyl)pentyl]-3-[4-(1-methylcyclopropyl)butyl]benzene-1,2-diol
SMILESCCC1(CCCCCc2cc(O)c(O)c(CCCCC3(C)CC3)c2)CC1
InChIInChI=1S/C24H38O2/c1-3-24(15-16-24)12-7-4-5-9-19-17-20(22(26)21(25)18-19)10-6-8-11-23(2)13-14-23/h17-18,25-26H,3-16H2,1-2H3
InChIKeyNEZUACGUBJLKKY-UHFFFAOYSA-N
MW358.57 g/mol
LogP6.90
Rot. Bonds12

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

5-[5-(1-ethylcyclopropyl)pentyl]-3-[4-(1-methylcyclopropyl)butyl]benzene-1,2-diol (PubChem CID 170142120) has the molecular formula C24H38O2 and a molecular weight of 358.57 g/mol. Its IUPAC name is 5-[5-(1-ethylcyclopropyl)pentyl]-3-[4-(1-methylcyclopropyl)butyl]benzene-1,2-diol.

Molecular Properties

Compound Name5-[5-(1-ethylcyclopropyl)pentyl]-3-[4-(1-methylcyclopropyl)butyl]benzene-1,2-diol
PubChem CID170142120
Molecular FormulaC24H38O2
Molecular Weight358.57 g/mol
Exact Mass358.29
IUPAC Name5-[5-(1-ethylcyclopropyl)pentyl]-3-[4-(1-methylcyclopropyl)butyl]benzene-1,2-diol
SMILESCCC1(CCCCCc2cc(O)c(O)c(CCCCC3(C)CC3)c2)CC1
InChIInChI=1S/C24H38O2/c1-3-24(15-16-24)12-7-4-5-9-19-17-20(22(26)21(25)18-19)10-6-8-11-23(2)13-14-23/h17-18,25-26H,3-16H2,1-2H3
InChIKeyNEZUACGUBJLKKY-UHFFFAOYSA-N
XLogP6.90
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.57
LogP ≤ 56.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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'}

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Frequently Asked Questions

What is the IUPAC name of 5-[5-(1-ethylcyclopropyl)pentyl]-3-[4-(1-methylcyclopropyl)butyl]benzene-1,2-diol?
The IUPAC name of 5-[5-(1-ethylcyclopropyl)pentyl]-3-[4-(1-methylcyclopropyl)butyl]benzene-1,2-diol (CID 170142120) is 5-[5-(1-ethylcyclopropyl)pentyl]-3-[4-(1-methylcyclopropyl)butyl]benzene-1,2-diol.
What is the SMILES notation for 5-[5-(1-ethylcyclopropyl)pentyl]-3-[4-(1-methylcyclopropyl)butyl]benzene-1,2-diol?
The canonical SMILES for 5-[5-(1-ethylcyclopropyl)pentyl]-3-[4-(1-methylcyclopropyl)butyl]benzene-1,2-diol is CCC1(CCCCCc2cc(O)c(O)c(CCCCC3(C)CC3)c2)CC1.
What is the InChIKey of 5-[5-(1-ethylcyclopropyl)pentyl]-3-[4-(1-methylcyclopropyl)butyl]benzene-1,2-diol?
The InChIKey is NEZUACGUBJLKKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38O2/c1-3-24(15-16-24)12-7-4-5-9-19-17-20(22(26)21(25)18-19)10-6-8-11-23(2)13-14-23/h17-18,25-26H,3-16H2,1-2H3.
What are the key properties of 5-[5-(1-ethylcyclopropyl)pentyl]-3-[4-(1-methylcyclopropyl)butyl]benzene-1,2-diol?
5-[5-(1-ethylcyclopropyl)pentyl]-3-[4-(1-methylcyclopropyl)butyl]benzene-1,2-diol has a molecular weight of 358.57 g/mol, XLogP of 6.90, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(1-ethylcyclopropyl)pentyl]-3-[4-(1-methylcyclopropyl)butyl]benzene-1,2-diol is sourced from PubChem (CID 170142120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).