3-(7,7-dimethylnonyl)-5-[4-(1-methylcyclopropyl)butyl]phenol

C25H42O — CID 170105761

IUPAC3-(7,7-dimethylnonyl)-5-[4-(1-methylcyclopropyl)butyl]phenol
SMILESCCC(C)(C)CCCCCCc1cc(O)cc(CCCCC2(C)CC2)c1
InChIInChI=1S/C25H42O/c1-5-24(2,3)14-10-7-6-8-12-21-18-22(20-23(26)19-21)13-9-11-15-25(4)16-17-25/h18-20,26H,5-17H2,1-4H3
InChIKeyNQKIKQSRYXRUQM-UHFFFAOYSA-N
MW358.61 g/mol
LogP7.83
Rot. Bonds13

About 3-(7,7-dimethylnonyl)-5-[4-(1-methylcyclopropyl)butyl]phenol

3-(7,7-dimethylnonyl)-5-[4-(1-methylcyclopropyl)butyl]phenol (PubChem CID 170105761) has the molecular formula C25H42O and a molecular weight of 358.61 g/mol. Its IUPAC name is 3-(7,7-dimethylnonyl)-5-[4-(1-methylcyclopropyl)butyl]phenol.

Molecular Properties

Compound Name3-(7,7-dimethylnonyl)-5-[4-(1-methylcyclopropyl)butyl]phenol
PubChem CID170105761
Molecular FormulaC25H42O
Molecular Weight358.61 g/mol
Exact Mass358.32
IUPAC Name3-(7,7-dimethylnonyl)-5-[4-(1-methylcyclopropyl)butyl]phenol
SMILESCCC(C)(C)CCCCCCc1cc(O)cc(CCCCC2(C)CC2)c1
InChIInChI=1S/C25H42O/c1-5-24(2,3)14-10-7-6-8-12-21-18-22(20-23(26)19-21)13-9-11-15-25(4)16-17-25/h18-20,26H,5-17H2,1-4H3
InChIKeyNQKIKQSRYXRUQM-UHFFFAOYSA-N
XLogP7.83
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.61
LogP ≤ 57.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(6,6-dimethyloctyl)-6-[4-(1-methylcyclopropyl)butyl]benzene-1,4-diol
CID 170105655
3-(7,7-dimethylnonyl)-5-[6-(1-methylcyclopropyl)hexyl]benzene-1,2-diol
CID 170105567
2-(7,7-dimethylnonyl)-3-[5-(1-methylcyclopropyl)pentyl]benzene-1,4-diol
CID 170106282
3-(5,5-dimethylheptyl)-5-(5,5-dimethylhexyl)phenol
CID 170105150
4-(7,7-dimethylnonyl)-5-[6-(1-methylcyclopropyl)hexyl]benzene-1,2,3-triol
CID 170106499
2-(6,6-dimethylheptyl)-6-[5-(1-methylcyclopropyl)pentyl]benzene-1,4-diol
CID 170103788
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
6-(4,4-dimethylhexyl)-5-[3-(1-methylcyclopropyl)propyl]benzene-1,2,4-triol
CID 170106403
2-(5,5-dimethylhexyl)-4-[5-(1-methylcyclopropyl)pentyl]phenol
CID 170103693
4-(6,6-dimethylheptyl)-6-[5-(1-methylcyclopropyl)pentyl]benzene-1,3-diol
CID 170103789
4-(7,7-dimethyloctyl)-3-[6-(1-methylcyclopropyl)hexyl]phenol
CID 170103963

Frequently Asked Questions

What is the IUPAC name of 3-(7,7-dimethylnonyl)-5-[4-(1-methylcyclopropyl)butyl]phenol?
The IUPAC name of 3-(7,7-dimethylnonyl)-5-[4-(1-methylcyclopropyl)butyl]phenol (CID 170105761) is 3-(7,7-dimethylnonyl)-5-[4-(1-methylcyclopropyl)butyl]phenol.
What is the SMILES notation for 3-(7,7-dimethylnonyl)-5-[4-(1-methylcyclopropyl)butyl]phenol?
The canonical SMILES for 3-(7,7-dimethylnonyl)-5-[4-(1-methylcyclopropyl)butyl]phenol is CCC(C)(C)CCCCCCc1cc(O)cc(CCCCC2(C)CC2)c1.
What is the InChIKey of 3-(7,7-dimethylnonyl)-5-[4-(1-methylcyclopropyl)butyl]phenol?
The InChIKey is NQKIKQSRYXRUQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42O/c1-5-24(2,3)14-10-7-6-8-12-21-18-22(20-23(26)19-21)13-9-11-15-25(4)16-17-25/h18-20,26H,5-17H2,1-4H3.
What are the key properties of 3-(7,7-dimethylnonyl)-5-[4-(1-methylcyclopropyl)butyl]phenol?
3-(7,7-dimethylnonyl)-5-[4-(1-methylcyclopropyl)butyl]phenol has a molecular weight of 358.61 g/mol, XLogP of 7.83, 13 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7,7-dimethylnonyl)-5-[4-(1-methylcyclopropyl)butyl]phenol is sourced from PubChem (CID 170105761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).