2-(6,6-dimethyloctyl)-6-[4-(1-methylcyclopropyl)butyl]benzene-1,4-diol

C24H40O2 — CID 170105655

IUPAC2-(6,6-dimethyloctyl)-6-[4-(1-methylcyclopropyl)butyl]benzene-1,4-diol
SMILESCCC(C)(C)CCCCCc1cc(O)cc(CCCCC2(C)CC2)c1O
InChIInChI=1S/C24H40O2/c1-5-23(2,3)13-9-6-7-11-19-17-21(25)18-20(22(19)26)12-8-10-14-24(4)15-16-24/h17-18,25-26H,5-16H2,1-4H3
InChIKeyYEWCWFSFANQWND-UHFFFAOYSA-N
MW360.58 g/mol
LogP7.15
Rot. Bonds12

About 2-(6,6-dimethyloctyl)-6-[4-(1-methylcyclopropyl)butyl]benzene-1,4-diol

2-(6,6-dimethyloctyl)-6-[4-(1-methylcyclopropyl)butyl]benzene-1,4-diol (PubChem CID 170105655) has the molecular formula C24H40O2 and a molecular weight of 360.58 g/mol. Its IUPAC name is 2-(6,6-dimethyloctyl)-6-[4-(1-methylcyclopropyl)butyl]benzene-1,4-diol.

Molecular Properties

Compound Name2-(6,6-dimethyloctyl)-6-[4-(1-methylcyclopropyl)butyl]benzene-1,4-diol
PubChem CID170105655
Molecular FormulaC24H40O2
Molecular Weight360.58 g/mol
Exact Mass360.30
IUPAC Name2-(6,6-dimethyloctyl)-6-[4-(1-methylcyclopropyl)butyl]benzene-1,4-diol
SMILESCCC(C)(C)CCCCCc1cc(O)cc(CCCCC2(C)CC2)c1O
InChIInChI=1S/C24H40O2/c1-5-23(2,3)13-9-6-7-11-19-17-21(25)18-20(22(19)26)12-8-10-14-24(4)15-16-24/h17-18,25-26H,5-16H2,1-4H3
InChIKeyYEWCWFSFANQWND-UHFFFAOYSA-N
XLogP7.15
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.58
LogP ≤ 57.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(6,6-dimethylheptyl)-6-[5-(1-methylcyclopropyl)pentyl]benzene-1,4-diol
CID 170103788
3-(7,7-dimethylnonyl)-5-[4-(1-methylcyclopropyl)butyl]phenol
CID 170105761
3-(7,7-dimethylnonyl)-5-[6-(1-methylcyclopropyl)hexyl]benzene-1,2-diol
CID 170105567
4-(7,7-dimethylnonyl)-5-[6-(1-methylcyclopropyl)hexyl]benzene-1,2,3-triol
CID 170106499
2-(5,5-dimethylheptyl)-6-(5,5-dimethylhexyl)benzene-1,4-diol
CID 170105163
2-[6-(1-ethylcyclopropyl)hexyl]-6-[4-(1-methylcyclopropyl)butyl]benzene-1,4-diol
CID 170105935
2-(7,7-dimethylnonyl)-3-[5-(1-methylcyclopropyl)pentyl]benzene-1,4-diol
CID 170106282
4-[4-(1-methylcyclopropyl)butyl]-6-[6-(1-methylcyclopropyl)hexyl]benzene-1,2,3-triol
CID 170103855
4-(7,7-dimethyloctyl)-3-[6-(1-methylcyclopropyl)hexyl]phenol
CID 170103963
3-(5,5-dimethylhexyl)-4-[4-(1-methylcyclopropyl)butyl]phenol
CID 170103904
3-(6,6-dimethylheptyl)-5-[4-(1-methylcyclopropyl)butyl]benzene-1,2-diol
CID 170103778
3-(7,7-dimethyloctyl)-5-[6-(1-methylcyclopropyl)hexyl]benzene-1,2-diol
CID 170103753

Frequently Asked Questions

What is the IUPAC name of 2-(6,6-dimethyloctyl)-6-[4-(1-methylcyclopropyl)butyl]benzene-1,4-diol?
The IUPAC name of 2-(6,6-dimethyloctyl)-6-[4-(1-methylcyclopropyl)butyl]benzene-1,4-diol (CID 170105655) is 2-(6,6-dimethyloctyl)-6-[4-(1-methylcyclopropyl)butyl]benzene-1,4-diol.
What is the SMILES notation for 2-(6,6-dimethyloctyl)-6-[4-(1-methylcyclopropyl)butyl]benzene-1,4-diol?
The canonical SMILES for 2-(6,6-dimethyloctyl)-6-[4-(1-methylcyclopropyl)butyl]benzene-1,4-diol is CCC(C)(C)CCCCCc1cc(O)cc(CCCCC2(C)CC2)c1O.
What is the InChIKey of 2-(6,6-dimethyloctyl)-6-[4-(1-methylcyclopropyl)butyl]benzene-1,4-diol?
The InChIKey is YEWCWFSFANQWND-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40O2/c1-5-23(2,3)13-9-6-7-11-19-17-21(25)18-20(22(19)26)12-8-10-14-24(4)15-16-24/h17-18,25-26H,5-16H2,1-4H3.
What are the key properties of 2-(6,6-dimethyloctyl)-6-[4-(1-methylcyclopropyl)butyl]benzene-1,4-diol?
2-(6,6-dimethyloctyl)-6-[4-(1-methylcyclopropyl)butyl]benzene-1,4-diol has a molecular weight of 360.58 g/mol, XLogP of 7.15, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,6-dimethyloctyl)-6-[4-(1-methylcyclopropyl)butyl]benzene-1,4-diol is sourced from PubChem (CID 170105655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).