3-(7,7-dimethylnonyl)-5-[6-(1-methylcyclopropyl)hexyl]benzene-1,2-diol

C27H46O2 — CID 170105567

IUPAC3-(7,7-dimethylnonyl)-5-[6-(1-methylcyclopropyl)hexyl]benzene-1,2-diol
SMILESCCC(C)(C)CCCCCCc1cc(CCCCCCC2(C)CC2)cc(O)c1O
InChIInChI=1S/C27H46O2/c1-5-26(2,3)16-12-8-7-11-15-23-20-22(21-24(28)25(23)29)14-10-6-9-13-17-27(4)18-19-27/h20-21,28-29H,5-19H2,1-4H3
InChIKeyQDOYNACUFXVGOU-UHFFFAOYSA-N
MW402.66 g/mol
LogP8.32
Rot. Bonds15

About 3-(7,7-dimethylnonyl)-5-[6-(1-methylcyclopropyl)hexyl]benzene-1,2-diol

3-(7,7-dimethylnonyl)-5-[6-(1-methylcyclopropyl)hexyl]benzene-1,2-diol (PubChem CID 170105567) has the molecular formula C27H46O2 and a molecular weight of 402.66 g/mol. Its IUPAC name is 3-(7,7-dimethylnonyl)-5-[6-(1-methylcyclopropyl)hexyl]benzene-1,2-diol.

Molecular Properties

Compound Name3-(7,7-dimethylnonyl)-5-[6-(1-methylcyclopropyl)hexyl]benzene-1,2-diol
PubChem CID170105567
Molecular FormulaC27H46O2
Molecular Weight402.66 g/mol
Exact Mass402.35
IUPAC Name3-(7,7-dimethylnonyl)-5-[6-(1-methylcyclopropyl)hexyl]benzene-1,2-diol
SMILESCCC(C)(C)CCCCCCc1cc(CCCCCCC2(C)CC2)cc(O)c1O
InChIInChI=1S/C27H46O2/c1-5-26(2,3)16-12-8-7-11-15-23-20-22(21-24(28)25(23)29)14-10-6-9-13-17-27(4)18-19-27/h20-21,28-29H,5-19H2,1-4H3
InChIKeyQDOYNACUFXVGOU-UHFFFAOYSA-N
XLogP8.32
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.66
LogP ≤ 58.32
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

3-(7,7-dimethyloctyl)-5-[6-(1-methylcyclopropyl)hexyl]benzene-1,2-diol
CID 170103753
3-(6,6-dimethylheptyl)-5-[4-(1-methylcyclopropyl)butyl]benzene-1,2-diol
CID 170103778
2-(6,6-dimethyloctyl)-6-[4-(1-methylcyclopropyl)butyl]benzene-1,4-diol
CID 170105655
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
3-(5,5-dimethylhexyl)-5-(7,7-dimethylnonyl)benzene-1,2-diol
CID 170105433
3-(5,5-dimethylhexyl)-5-(6,6-dimethyloctyl)benzene-1,2-diol
CID 170105324
5-[5-(1-ethylcyclopropyl)pentyl]-3-[4-(1-methylcyclopropyl)butyl]benzene-1,2-diol
CID 170142120
5-(4,4-dimethylhexyl)-3-[3-(1-iodocyclopropyl)propyl]benzene-1,2-diol
CID 170105124
2-(7,7-dimethylnonyl)-3-[5-(1-methylcyclopropyl)pentyl]benzene-1,4-diol
CID 170106282
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

Frequently Asked Questions

What is the IUPAC name of 3-(7,7-dimethylnonyl)-5-[6-(1-methylcyclopropyl)hexyl]benzene-1,2-diol?
The IUPAC name of 3-(7,7-dimethylnonyl)-5-[6-(1-methylcyclopropyl)hexyl]benzene-1,2-diol (CID 170105567) is 3-(7,7-dimethylnonyl)-5-[6-(1-methylcyclopropyl)hexyl]benzene-1,2-diol.
What is the SMILES notation for 3-(7,7-dimethylnonyl)-5-[6-(1-methylcyclopropyl)hexyl]benzene-1,2-diol?
The canonical SMILES for 3-(7,7-dimethylnonyl)-5-[6-(1-methylcyclopropyl)hexyl]benzene-1,2-diol is CCC(C)(C)CCCCCCc1cc(CCCCCCC2(C)CC2)cc(O)c1O.
What is the InChIKey of 3-(7,7-dimethylnonyl)-5-[6-(1-methylcyclopropyl)hexyl]benzene-1,2-diol?
The InChIKey is QDOYNACUFXVGOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H46O2/c1-5-26(2,3)16-12-8-7-11-15-23-20-22(21-24(28)25(23)29)14-10-6-9-13-17-27(4)18-19-27/h20-21,28-29H,5-19H2,1-4H3.
What are the key properties of 3-(7,7-dimethylnonyl)-5-[6-(1-methylcyclopropyl)hexyl]benzene-1,2-diol?
3-(7,7-dimethylnonyl)-5-[6-(1-methylcyclopropyl)hexyl]benzene-1,2-diol has a molecular weight of 402.66 g/mol, XLogP of 8.32, 15 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7,7-dimethylnonyl)-5-[6-(1-methylcyclopropyl)hexyl]benzene-1,2-diol is sourced from PubChem (CID 170105567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).