4-(7,7-dimethylnonyl)-5-[6-(1-methylcyclopropyl)hexyl]benzene-1,2,3-triol

C27H46O3 — CID 170106499

IUPAC4-(7,7-dimethylnonyl)-5-[6-(1-methylcyclopropyl)hexyl]benzene-1,2,3-triol
SMILESCCC(C)(C)CCCCCCc1c(CCCCCCC2(C)CC2)cc(O)c(O)c1O
InChIInChI=1S/C27H46O3/c1-5-26(2,3)16-12-8-7-11-15-22-21(20-23(28)25(30)24(22)29)14-10-6-9-13-17-27(4)18-19-27/h20,28-30H,5-19H2,1-4H3
InChIKeyZUYNAIPMPDHLRH-UHFFFAOYSA-N
MW418.66 g/mol
LogP8.03
Rot. Bonds15

About 4-(7,7-dimethylnonyl)-5-[6-(1-methylcyclopropyl)hexyl]benzene-1,2,3-triol

4-(7,7-dimethylnonyl)-5-[6-(1-methylcyclopropyl)hexyl]benzene-1,2,3-triol (PubChem CID 170106499) has the molecular formula C27H46O3 and a molecular weight of 418.66 g/mol. Its IUPAC name is 4-(7,7-dimethylnonyl)-5-[6-(1-methylcyclopropyl)hexyl]benzene-1,2,3-triol.

Molecular Properties

Compound Name4-(7,7-dimethylnonyl)-5-[6-(1-methylcyclopropyl)hexyl]benzene-1,2,3-triol
PubChem CID170106499
Molecular FormulaC27H46O3
Molecular Weight418.66 g/mol
Exact Mass418.34
IUPAC Name4-(7,7-dimethylnonyl)-5-[6-(1-methylcyclopropyl)hexyl]benzene-1,2,3-triol
SMILESCCC(C)(C)CCCCCCc1c(CCCCCCC2(C)CC2)cc(O)c(O)c1O
InChIInChI=1S/C27H46O3/c1-5-26(2,3)16-12-8-7-11-15-22-21(20-23(28)25(30)24(22)29)14-10-6-9-13-17-27(4)18-19-27/h20,28-30H,5-19H2,1-4H3
InChIKeyZUYNAIPMPDHLRH-UHFFFAOYSA-N
XLogP8.03
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.66
LogP ≤ 58.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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)-5-[5-(1-methylcyclopropyl)pentyl]benzene-1,2,3-triol
CID 170103959
2-(7,7-dimethylnonyl)-3-[5-(1-methylcyclopropyl)pentyl]benzene-1,4-diol
CID 170106282
3-(7,7-dimethylnonyl)-5-[6-(1-methylcyclopropyl)hexyl]benzene-1,2-diol
CID 170105567
2-(6,6-dimethyloctyl)-6-[4-(1-methylcyclopropyl)butyl]benzene-1,4-diol
CID 170105655
4,5-bis[3-(1-methylcyclopropyl)propyl]benzene-1,2,3-triol
CID 170104016
5-[4-(1-ethylcyclopropyl)butyl]-4-[5-(1-methylcyclopropyl)pentyl]benzene-1,2,3-triol
CID 170106750
6-(4,4-dimethylhexyl)-5-[3-(1-methylcyclopropyl)propyl]benzene-1,2,4-triol
CID 170106403
6-[4-(1-methylcyclopropyl)butyl]-3-[6-(1-methylcyclopropyl)hexyl]benzene-1,2,4-triol
CID 170103607
3-(7,7-dimethylnonyl)-5-[4-(1-methylcyclopropyl)butyl]phenol
CID 170105761
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
3-(7,7-dimethyloctyl)-5-[6-(1-methylcyclopropyl)hexyl]benzene-1,2-diol
CID 170103753

Frequently Asked Questions

What is the IUPAC name of 4-(7,7-dimethylnonyl)-5-[6-(1-methylcyclopropyl)hexyl]benzene-1,2,3-triol?
The IUPAC name of 4-(7,7-dimethylnonyl)-5-[6-(1-methylcyclopropyl)hexyl]benzene-1,2,3-triol (CID 170106499) is 4-(7,7-dimethylnonyl)-5-[6-(1-methylcyclopropyl)hexyl]benzene-1,2,3-triol.
What is the SMILES notation for 4-(7,7-dimethylnonyl)-5-[6-(1-methylcyclopropyl)hexyl]benzene-1,2,3-triol?
The canonical SMILES for 4-(7,7-dimethylnonyl)-5-[6-(1-methylcyclopropyl)hexyl]benzene-1,2,3-triol is CCC(C)(C)CCCCCCc1c(CCCCCCC2(C)CC2)cc(O)c(O)c1O.
What is the InChIKey of 4-(7,7-dimethylnonyl)-5-[6-(1-methylcyclopropyl)hexyl]benzene-1,2,3-triol?
The InChIKey is ZUYNAIPMPDHLRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H46O3/c1-5-26(2,3)16-12-8-7-11-15-22-21(20-23(28)25(30)24(22)29)14-10-6-9-13-17-27(4)18-19-27/h20,28-30H,5-19H2,1-4H3.
What are the key properties of 4-(7,7-dimethylnonyl)-5-[6-(1-methylcyclopropyl)hexyl]benzene-1,2,3-triol?
4-(7,7-dimethylnonyl)-5-[6-(1-methylcyclopropyl)hexyl]benzene-1,2,3-triol has a molecular weight of 418.66 g/mol, XLogP of 8.03, 15 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7,7-dimethylnonyl)-5-[6-(1-methylcyclopropyl)hexyl]benzene-1,2,3-triol is sourced from PubChem (CID 170106499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).