2-[4-(1-methylcyclopropyl)butyl]-3-[5-(1-methylcyclopropyl)pentyl]phenol

C23H36O — CID 164594993

IUPAC2-[4-(1-methylcyclopropyl)butyl]-3-[5-(1-methylcyclopropyl)pentyl]phenol
SMILESCC1(CCCCCc2cccc(O)c2CCCCC2(C)CC2)CC1
InChIInChI=1S/C23H36O/c1-22(15-16-22)13-6-3-4-9-19-10-8-12-21(24)20(19)11-5-7-14-23(2)17-18-23/h8,10,12,24H,3-7,9,11,13-18H2,1-2H3
InChIKeyXUDFVWNMGLFSAG-UHFFFAOYSA-N
MW328.54 g/mol
LogP6.81
Rot. Bonds11

About 2-[4-(1-methylcyclopropyl)butyl]-3-[5-(1-methylcyclopropyl)pentyl]phenol

2-[4-(1-methylcyclopropyl)butyl]-3-[5-(1-methylcyclopropyl)pentyl]phenol (PubChem CID 164594993) has the molecular formula C23H36O and a molecular weight of 328.54 g/mol. Its IUPAC name is 2-[4-(1-methylcyclopropyl)butyl]-3-[5-(1-methylcyclopropyl)pentyl]phenol.

Molecular Properties

Compound Name2-[4-(1-methylcyclopropyl)butyl]-3-[5-(1-methylcyclopropyl)pentyl]phenol
PubChem CID164594993
Molecular FormulaC23H36O
Molecular Weight328.54 g/mol
Exact Mass328.28
IUPAC Name2-[4-(1-methylcyclopropyl)butyl]-3-[5-(1-methylcyclopropyl)pentyl]phenol
SMILESCC1(CCCCCc2cccc(O)c2CCCCC2(C)CC2)CC1
InChIInChI=1S/C23H36O/c1-22(15-16-22)13-6-3-4-9-19-10-8-12-21(24)20(19)11-5-7-14-23(2)17-18-23/h8,10,12,24H,3-7,9,11,13-18H2,1-2H3
InChIKeyXUDFVWNMGLFSAG-UHFFFAOYSA-N
XLogP6.81
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.54
LogP ≤ 56.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,3-bis[5-(1-methylcyclopropyl)pentyl]phenol
CID 170104000
3-[4-(1-ethylcyclopropyl)butyl]-2-[5-(1-methylcyclopropyl)pentyl]phenol
CID 170142673
6-[4-(1-methylcyclopropyl)butyl]-3-[6-(1-methylcyclopropyl)hexyl]benzene-1,2,4-triol
CID 170103607
4-[4-(1-methylcyclopropyl)butyl]-6-[6-(1-methylcyclopropyl)hexyl]benzene-1,2,3-triol
CID 170103855
2,3-di(nonadecyl)phenol
CID 151687635
2-[6-(1-ethylcyclopropyl)hexyl]-3-[5-(1-methylcyclopropyl)pentyl]benzene-1,4-diol
CID 170106596
3-[4-(1-ethylcyclopropyl)butyl]-4-[5-(1-methylcyclopropyl)pentyl]benzene-1,2-diol
CID 170142679
4-(5,5-dimethylhexyl)-3-[5-(1-methylcyclopropyl)pentyl]benzene-1,2-diol
CID 170103950
4-[6-(1-ethylcyclopropyl)hexyl]-2-[4-(1-methylcyclopropyl)butyl]benzene-1,3-diol
CID 170105925
2-butyl-3-hexylphenol
CID 141346396
3-butyl-2-hexylphenol
CID 66867063
2-(7,7-dimethylnonyl)-3-[5-(1-methylcyclopropyl)pentyl]benzene-1,4-diol
CID 170106282

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-methylcyclopropyl)butyl]-3-[5-(1-methylcyclopropyl)pentyl]phenol?
The IUPAC name of 2-[4-(1-methylcyclopropyl)butyl]-3-[5-(1-methylcyclopropyl)pentyl]phenol (CID 164594993) is 2-[4-(1-methylcyclopropyl)butyl]-3-[5-(1-methylcyclopropyl)pentyl]phenol.
What is the SMILES notation for 2-[4-(1-methylcyclopropyl)butyl]-3-[5-(1-methylcyclopropyl)pentyl]phenol?
The canonical SMILES for 2-[4-(1-methylcyclopropyl)butyl]-3-[5-(1-methylcyclopropyl)pentyl]phenol is CC1(CCCCCc2cccc(O)c2CCCCC2(C)CC2)CC1.
What is the InChIKey of 2-[4-(1-methylcyclopropyl)butyl]-3-[5-(1-methylcyclopropyl)pentyl]phenol?
The InChIKey is XUDFVWNMGLFSAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36O/c1-22(15-16-22)13-6-3-4-9-19-10-8-12-21(24)20(19)11-5-7-14-23(2)17-18-23/h8,10,12,24H,3-7,9,11,13-18H2,1-2H3.
What are the key properties of 2-[4-(1-methylcyclopropyl)butyl]-3-[5-(1-methylcyclopropyl)pentyl]phenol?
2-[4-(1-methylcyclopropyl)butyl]-3-[5-(1-methylcyclopropyl)pentyl]phenol has a molecular weight of 328.54 g/mol, XLogP of 6.81, 11 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-methylcyclopropyl)butyl]-3-[5-(1-methylcyclopropyl)pentyl]phenol is sourced from PubChem (CID 164594993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).