4-(6,6-dimethylheptyl)-3-(7,7-dimethyloctyl)benzene-1,2-diol

C25H44O2 — CID 170103878

IUPAC4-(6,6-dimethylheptyl)-3-(7,7-dimethyloctyl)benzene-1,2-diol
SMILESCC(C)(C)CCCCCCc1c(CCCCCC(C)(C)C)ccc(O)c1O
InChIInChI=1S/C25H44O2/c1-24(2,3)18-12-8-7-11-15-21-20(16-17-22(26)23(21)27)14-10-9-13-19-25(4,5)6/h16-17,26-27H,7-15,18-19H2,1-6H3
InChIKeyHPRJEMDVBGLATQ-UHFFFAOYSA-N
MW376.63 g/mol
LogP7.79
Rot. Bonds11

About 4-(6,6-dimethylheptyl)-3-(7,7-dimethyloctyl)benzene-1,2-diol

4-(6,6-dimethylheptyl)-3-(7,7-dimethyloctyl)benzene-1,2-diol (PubChem CID 170103878) has the molecular formula C25H44O2 and a molecular weight of 376.63 g/mol. Its IUPAC name is 4-(6,6-dimethylheptyl)-3-(7,7-dimethyloctyl)benzene-1,2-diol.

Molecular Properties

Compound Name4-(6,6-dimethylheptyl)-3-(7,7-dimethyloctyl)benzene-1,2-diol
PubChem CID170103878
Molecular FormulaC25H44O2
Molecular Weight376.63 g/mol
Exact Mass376.33
IUPAC Name4-(6,6-dimethylheptyl)-3-(7,7-dimethyloctyl)benzene-1,2-diol
SMILESCC(C)(C)CCCCCCc1c(CCCCCC(C)(C)C)ccc(O)c1O
InChIInChI=1S/C25H44O2/c1-24(2,3)18-12-8-7-11-15-21-20(16-17-22(26)23(21)27)14-10-9-13-19-25(4,5)6/h16-17,26-27H,7-15,18-19H2,1-6H3
InChIKeyHPRJEMDVBGLATQ-UHFFFAOYSA-N
XLogP7.79
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.63
LogP ≤ 57.79
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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Related Compounds

4-(5,5-dimethylhexyl)-3-[5-(1-methylcyclopropyl)pentyl]benzene-1,2-diol
CID 170103950
8-[2-(7-carboxy-7-methyloctyl)-3,4-dihydroxyphenyl]-2,2-dimethyloctanoic acid
CID 155771131
4,6-bis(6,6-dimethylheptyl)benzene-1,2,3-triol
CID 170103716
2-(5,5-dimethylheptyl)-3-(5,5-dimethylhexyl)benzene-1,4-diol
CID 170106028
2-(6,6-dimethylheptyl)-1-(5,5-dimethylhexyl)-3-methylbenzene
CID 164595058
4-(5,5-dimethylhexyl)-5-[5-(1-methylcyclopropyl)pentyl]benzene-1,2,3-triol
CID 170103959
molybdenum;2,3,4-tri(nonyl)phenol;dihydrochloride
CID 175333196
3,4-diheptyl-2-hexylphenol
CID 66866250
9,10-bis(10,10-dimethylundecyl)anthracene
CID 150041861
2,6-bis(4,4-dimethylpentyl)phenol
CID 170103636
4-(5,5-dimethylhexyl)-2-(6,6-dimethyloctyl)phenol
CID 170105299
7-[2-(7,7-dimethyloctyl)-3,5,6-trihydroxyphenyl]-2,2-dimethylheptanoic acid
CID 159187056

Frequently Asked Questions

What is the IUPAC name of 4-(6,6-dimethylheptyl)-3-(7,7-dimethyloctyl)benzene-1,2-diol?
The IUPAC name of 4-(6,6-dimethylheptyl)-3-(7,7-dimethyloctyl)benzene-1,2-diol (CID 170103878) is 4-(6,6-dimethylheptyl)-3-(7,7-dimethyloctyl)benzene-1,2-diol.
What is the SMILES notation for 4-(6,6-dimethylheptyl)-3-(7,7-dimethyloctyl)benzene-1,2-diol?
The canonical SMILES for 4-(6,6-dimethylheptyl)-3-(7,7-dimethyloctyl)benzene-1,2-diol is CC(C)(C)CCCCCCc1c(CCCCCC(C)(C)C)ccc(O)c1O.
What is the InChIKey of 4-(6,6-dimethylheptyl)-3-(7,7-dimethyloctyl)benzene-1,2-diol?
The InChIKey is HPRJEMDVBGLATQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44O2/c1-24(2,3)18-12-8-7-11-15-21-20(16-17-22(26)23(21)27)14-10-9-13-19-25(4,5)6/h16-17,26-27H,7-15,18-19H2,1-6H3.
What are the key properties of 4-(6,6-dimethylheptyl)-3-(7,7-dimethyloctyl)benzene-1,2-diol?
4-(6,6-dimethylheptyl)-3-(7,7-dimethyloctyl)benzene-1,2-diol has a molecular weight of 376.63 g/mol, XLogP of 7.79, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6,6-dimethylheptyl)-3-(7,7-dimethyloctyl)benzene-1,2-diol is sourced from PubChem (CID 170103878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).