2-(7,7-dimethylnonyl)-3-[5-(1-methylcyclopropyl)pentyl]benzene-1,4-diol

C26H44O2 — CID 170106282

IUPAC2-(7,7-dimethylnonyl)-3-[5-(1-methylcyclopropyl)pentyl]benzene-1,4-diol
SMILESCCC(C)(C)CCCCCCc1c(O)ccc(O)c1CCCCCC1(C)CC1
InChIInChI=1S/C26H44O2/c1-5-25(2,3)17-11-7-6-9-13-21-22(24(28)16-15-23(21)27)14-10-8-12-18-26(4)19-20-26/h15-16,27-28H,5-14,17-20H2,1-4H3
InChIKeyXOUBXMUKUGFMOE-UHFFFAOYSA-N
MW388.64 g/mol
LogP7.93
Rot. Bonds14

About 2-(7,7-dimethylnonyl)-3-[5-(1-methylcyclopropyl)pentyl]benzene-1,4-diol

2-(7,7-dimethylnonyl)-3-[5-(1-methylcyclopropyl)pentyl]benzene-1,4-diol (PubChem CID 170106282) has the molecular formula C26H44O2 and a molecular weight of 388.64 g/mol. Its IUPAC name is 2-(7,7-dimethylnonyl)-3-[5-(1-methylcyclopropyl)pentyl]benzene-1,4-diol.

Molecular Properties

Compound Name2-(7,7-dimethylnonyl)-3-[5-(1-methylcyclopropyl)pentyl]benzene-1,4-diol
PubChem CID170106282
Molecular FormulaC26H44O2
Molecular Weight388.64 g/mol
Exact Mass388.33
IUPAC Name2-(7,7-dimethylnonyl)-3-[5-(1-methylcyclopropyl)pentyl]benzene-1,4-diol
SMILESCCC(C)(C)CCCCCCc1c(O)ccc(O)c1CCCCCC1(C)CC1
InChIInChI=1S/C26H44O2/c1-5-25(2,3)17-11-7-6-9-13-21-22(24(28)16-15-23(21)27)14-10-8-12-18-26(4)19-20-26/h15-16,27-28H,5-14,17-20H2,1-4H3
InChIKeyXOUBXMUKUGFMOE-UHFFFAOYSA-N
XLogP7.93
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.64
LogP ≤ 57.93
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

4-(7,7-dimethylnonyl)-5-[6-(1-methylcyclopropyl)hexyl]benzene-1,2,3-triol
CID 170106499
3-(7,7-dimethylnonyl)-5-[4-(1-methylcyclopropyl)butyl]phenol
CID 170105761
6-(4,4-dimethylhexyl)-5-[3-(1-methylcyclopropyl)propyl]benzene-1,2,4-triol
CID 170106403
2-(6,6-dimethyloctyl)-6-[4-(1-methylcyclopropyl)butyl]benzene-1,4-diol
CID 170105655
2-[6-(1-ethylcyclopropyl)hexyl]-3-[5-(1-methylcyclopropyl)pentyl]benzene-1,4-diol
CID 170106596
3-(7,7-dimethylnonyl)-5-[6-(1-methylcyclopropyl)hexyl]benzene-1,2-diol
CID 170105567
2-(5,5-dimethylheptyl)-3-(5,5-dimethylhexyl)benzene-1,4-diol
CID 170106028
4-(5,5-dimethylhexyl)-3-[5-(1-methylcyclopropyl)pentyl]benzene-1,2-diol
CID 170103950
6-(5,5-dimethylhexyl)-5-[4-(1-methylcyclopropyl)butyl]benzene-1,2,4-triol
CID 170103912
2-[4-(1-methylcyclopropyl)butyl]-3-[5-(1-methylcyclopropyl)pentyl]phenol
CID 164594993
2,3-bis[5-(1-methylcyclopropyl)pentyl]phenol
CID 170104000
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 2-(7,7-dimethylnonyl)-3-[5-(1-methylcyclopropyl)pentyl]benzene-1,4-diol?
The IUPAC name of 2-(7,7-dimethylnonyl)-3-[5-(1-methylcyclopropyl)pentyl]benzene-1,4-diol (CID 170106282) is 2-(7,7-dimethylnonyl)-3-[5-(1-methylcyclopropyl)pentyl]benzene-1,4-diol.
What is the SMILES notation for 2-(7,7-dimethylnonyl)-3-[5-(1-methylcyclopropyl)pentyl]benzene-1,4-diol?
The canonical SMILES for 2-(7,7-dimethylnonyl)-3-[5-(1-methylcyclopropyl)pentyl]benzene-1,4-diol is CCC(C)(C)CCCCCCc1c(O)ccc(O)c1CCCCCC1(C)CC1.
What is the InChIKey of 2-(7,7-dimethylnonyl)-3-[5-(1-methylcyclopropyl)pentyl]benzene-1,4-diol?
The InChIKey is XOUBXMUKUGFMOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44O2/c1-5-25(2,3)17-11-7-6-9-13-21-22(24(28)16-15-23(21)27)14-10-8-12-18-26(4)19-20-26/h15-16,27-28H,5-14,17-20H2,1-4H3.
What are the key properties of 2-(7,7-dimethylnonyl)-3-[5-(1-methylcyclopropyl)pentyl]benzene-1,4-diol?
2-(7,7-dimethylnonyl)-3-[5-(1-methylcyclopropyl)pentyl]benzene-1,4-diol has a molecular weight of 388.64 g/mol, XLogP of 7.93, 14 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7,7-dimethylnonyl)-3-[5-(1-methylcyclopropyl)pentyl]benzene-1,4-diol is sourced from PubChem (CID 170106282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).