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

C23H38O2 — CID 170103950

IUPAC4-(5,5-dimethylhexyl)-3-[5-(1-methylcyclopropyl)pentyl]benzene-1,2-diol
SMILESCC(C)(C)CCCCc1ccc(O)c(O)c1CCCCCC1(C)CC1
InChIInChI=1S/C23H38O2/c1-22(2,3)14-9-7-10-18-12-13-20(24)21(25)19(18)11-6-5-8-15-23(4)16-17-23/h12-13,24-25H,5-11,14-17H2,1-4H3
InChIKeyZKPXGIYBMSXBBP-UHFFFAOYSA-N
MW346.56 g/mol
LogP6.76
Rot. Bonds10

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

4-(5,5-dimethylhexyl)-3-[5-(1-methylcyclopropyl)pentyl]benzene-1,2-diol (PubChem CID 170103950) has the molecular formula C23H38O2 and a molecular weight of 346.56 g/mol. Its IUPAC name is 4-(5,5-dimethylhexyl)-3-[5-(1-methylcyclopropyl)pentyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-(5,5-dimethylhexyl)-3-[5-(1-methylcyclopropyl)pentyl]benzene-1,2-diol
PubChem CID170103950
Molecular FormulaC23H38O2
Molecular Weight346.56 g/mol
Exact Mass346.29
IUPAC Name4-(5,5-dimethylhexyl)-3-[5-(1-methylcyclopropyl)pentyl]benzene-1,2-diol
SMILESCC(C)(C)CCCCc1ccc(O)c(O)c1CCCCCC1(C)CC1
InChIInChI=1S/C23H38O2/c1-22(2,3)14-9-7-10-18-12-13-20(24)21(25)19(18)11-6-5-8-15-23(4)16-17-23/h12-13,24-25H,5-11,14-17H2,1-4H3
InChIKeyZKPXGIYBMSXBBP-UHFFFAOYSA-N
XLogP6.76
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.56
LogP ≤ 56.76
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-(6,6-dimethylheptyl)-3-(7,7-dimethyloctyl)benzene-1,2-diol
CID 170103878
4-(5,5-dimethylhexyl)-5-[5-(1-methylcyclopropyl)pentyl]benzene-1,2,3-triol
CID 170103959
1-(6,6-dimethylheptyl)-2,3-dimethyl-4-[5-(1-methylcyclopropyl)pentyl]benzene
CID 174103814
3-[4-(1-ethylcyclopropyl)butyl]-4-[5-(1-methylcyclopropyl)pentyl]benzene-1,2-diol
CID 170142679
4-(7,7-dimethyloctyl)-3-[6-(1-methylcyclopropyl)hexyl]phenol
CID 170103963
3-(5,5-dimethylhexyl)-4-[4-(1-methylcyclopropyl)butyl]phenol
CID 170103904
6-(5,5-dimethylhexyl)-5-[4-(1-methylcyclopropyl)butyl]benzene-1,2,4-triol
CID 170103912
1-[5-[3,4-dihydroxy-2-[4-(1-methylcyclopropyl)butyl]phenyl]pentyl]cyclopropane-1-carboxylic acid
CID 160909230
4-(6,6-dimethylheptyl)-6-[5-(1-methylcyclopropyl)pentyl]benzene-1,3-diol
CID 170103789
2-(5,5-dimethylhexyl)-4-[5-(1-methylcyclopropyl)pentyl]phenol
CID 170103693
2-(6,6-dimethylheptyl)-6-[5-(1-methylcyclopropyl)pentyl]benzene-1,4-diol
CID 170103788
1-(7,7-dimethyloctyl)-2-[5-(1-methylcyclopropyl)pentyl]benzene
CID 164595052

Frequently Asked Questions

What is the IUPAC name of 4-(5,5-dimethylhexyl)-3-[5-(1-methylcyclopropyl)pentyl]benzene-1,2-diol?
The IUPAC name of 4-(5,5-dimethylhexyl)-3-[5-(1-methylcyclopropyl)pentyl]benzene-1,2-diol (CID 170103950) is 4-(5,5-dimethylhexyl)-3-[5-(1-methylcyclopropyl)pentyl]benzene-1,2-diol.
What is the SMILES notation for 4-(5,5-dimethylhexyl)-3-[5-(1-methylcyclopropyl)pentyl]benzene-1,2-diol?
The canonical SMILES for 4-(5,5-dimethylhexyl)-3-[5-(1-methylcyclopropyl)pentyl]benzene-1,2-diol is CC(C)(C)CCCCc1ccc(O)c(O)c1CCCCCC1(C)CC1.
What is the InChIKey of 4-(5,5-dimethylhexyl)-3-[5-(1-methylcyclopropyl)pentyl]benzene-1,2-diol?
The InChIKey is ZKPXGIYBMSXBBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38O2/c1-22(2,3)14-9-7-10-18-12-13-20(24)21(25)19(18)11-6-5-8-15-23(4)16-17-23/h12-13,24-25H,5-11,14-17H2,1-4H3.
What are the key properties of 4-(5,5-dimethylhexyl)-3-[5-(1-methylcyclopropyl)pentyl]benzene-1,2-diol?
4-(5,5-dimethylhexyl)-3-[5-(1-methylcyclopropyl)pentyl]benzene-1,2-diol has a molecular weight of 346.56 g/mol, XLogP of 6.76, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5,5-dimethylhexyl)-3-[5-(1-methylcyclopropyl)pentyl]benzene-1,2-diol is sourced from PubChem (CID 170103950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).