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

C24H38O3 — CID 170103855

IUPAC4-[4-(1-methylcyclopropyl)butyl]-6-[6-(1-methylcyclopropyl)hexyl]benzene-1,2,3-triol
SMILESCC1(CCCCCCc2cc(CCCCC3(C)CC3)c(O)c(O)c2O)CC1
InChIInChI=1S/C24H38O3/c1-23(13-14-23)11-7-4-3-5-9-18-17-19(21(26)22(27)20(18)25)10-6-8-12-24(2)15-16-24/h17,25-27H,3-16H2,1-2H3
InChIKeyKXOXCSPOSGCPDT-UHFFFAOYSA-N
MW374.57 g/mol
LogP6.61
Rot. Bonds12

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

4-[4-(1-methylcyclopropyl)butyl]-6-[6-(1-methylcyclopropyl)hexyl]benzene-1,2,3-triol (PubChem CID 170103855) has the molecular formula C24H38O3 and a molecular weight of 374.57 g/mol. Its IUPAC name is 4-[4-(1-methylcyclopropyl)butyl]-6-[6-(1-methylcyclopropyl)hexyl]benzene-1,2,3-triol.

Molecular Properties

Compound Name4-[4-(1-methylcyclopropyl)butyl]-6-[6-(1-methylcyclopropyl)hexyl]benzene-1,2,3-triol
PubChem CID170103855
Molecular FormulaC24H38O3
Molecular Weight374.57 g/mol
Exact Mass374.28
IUPAC Name4-[4-(1-methylcyclopropyl)butyl]-6-[6-(1-methylcyclopropyl)hexyl]benzene-1,2,3-triol
SMILESCC1(CCCCCCc2cc(CCCCC3(C)CC3)c(O)c(O)c2O)CC1
InChIInChI=1S/C24H38O3/c1-23(13-14-23)11-7-4-3-5-9-18-17-19(21(26)22(27)20(18)25)10-6-8-12-24(2)15-16-24/h17,25-27H,3-16H2,1-2H3
InChIKeyKXOXCSPOSGCPDT-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'}

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Related Compounds

6-[4-(1-methylcyclopropyl)butyl]-3-[6-(1-methylcyclopropyl)hexyl]benzene-1,2,4-triol
CID 170103607
2-[6-(1-ethylcyclopropyl)hexyl]-6-[4-(1-methylcyclopropyl)butyl]benzene-1,4-diol
CID 170105935
2-(6,6-dimethylheptyl)-6-[5-(1-methylcyclopropyl)pentyl]benzene-1,4-diol
CID 170103788
2,3-bis[5-(1-methylcyclopropyl)pentyl]phenol
CID 170104000
2-[4-(1-methylcyclopropyl)butyl]-3-[5-(1-methylcyclopropyl)pentyl]phenol
CID 164594993
4-(6,6-dimethylheptyl)-6-[5-(1-methylcyclopropyl)pentyl]benzene-1,3-diol
CID 170103789
2-(6,6-dimethyloctyl)-6-[4-(1-methylcyclopropyl)butyl]benzene-1,4-diol
CID 170105655
5-[5-(1-ethylcyclopropyl)pentyl]-3-[4-(1-methylcyclopropyl)butyl]benzene-1,2-diol
CID 170142120
3-(7,7-dimethyloctyl)-5-[6-(1-methylcyclopropyl)hexyl]benzene-1,2-diol
CID 170103753
3-(6,6-dimethylheptyl)-5-[4-(1-methylcyclopropyl)butyl]benzene-1,2-diol
CID 170103778
5-[4-(1-ethylcyclopropyl)butyl]-4-[5-(1-methylcyclopropyl)pentyl]benzene-1,2,3-triol
CID 170106750
4-(5,5-dimethylhexyl)-5-[5-(1-methylcyclopropyl)pentyl]benzene-1,2,3-triol
CID 170103959

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1-methylcyclopropyl)butyl]-6-[6-(1-methylcyclopropyl)hexyl]benzene-1,2,3-triol?
The IUPAC name of 4-[4-(1-methylcyclopropyl)butyl]-6-[6-(1-methylcyclopropyl)hexyl]benzene-1,2,3-triol (CID 170103855) is 4-[4-(1-methylcyclopropyl)butyl]-6-[6-(1-methylcyclopropyl)hexyl]benzene-1,2,3-triol.
What is the SMILES notation for 4-[4-(1-methylcyclopropyl)butyl]-6-[6-(1-methylcyclopropyl)hexyl]benzene-1,2,3-triol?
The canonical SMILES for 4-[4-(1-methylcyclopropyl)butyl]-6-[6-(1-methylcyclopropyl)hexyl]benzene-1,2,3-triol is CC1(CCCCCCc2cc(CCCCC3(C)CC3)c(O)c(O)c2O)CC1.
What is the InChIKey of 4-[4-(1-methylcyclopropyl)butyl]-6-[6-(1-methylcyclopropyl)hexyl]benzene-1,2,3-triol?
The InChIKey is KXOXCSPOSGCPDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38O3/c1-23(13-14-23)11-7-4-3-5-9-18-17-19(21(26)22(27)20(18)25)10-6-8-12-24(2)15-16-24/h17,25-27H,3-16H2,1-2H3.
What are the key properties of 4-[4-(1-methylcyclopropyl)butyl]-6-[6-(1-methylcyclopropyl)hexyl]benzene-1,2,3-triol?
4-[4-(1-methylcyclopropyl)butyl]-6-[6-(1-methylcyclopropyl)hexyl]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 4-[4-(1-methylcyclopropyl)butyl]-6-[6-(1-methylcyclopropyl)hexyl]benzene-1,2,3-triol is sourced from PubChem (CID 170103855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).