2-(5,5-dimethylhexyl)-4-[5-(1-methylcyclopropyl)pentyl]phenol

C23H38O — CID 170103693

IUPAC2-(5,5-dimethylhexyl)-4-[5-(1-methylcyclopropyl)pentyl]phenol
SMILESCC(C)(C)CCCCc1cc(CCCCCC2(C)CC2)ccc1O
InChIInChI=1S/C23H38O/c1-22(2,3)14-9-7-11-20-18-19(12-13-21(20)24)10-6-5-8-15-23(4)16-17-23/h12-13,18,24H,5-11,14-17H2,1-4H3
InChIKeyNQBZIPDMWKTQCW-UHFFFAOYSA-N
MW330.56 g/mol
LogP7.05
Rot. Bonds10

About 2-(5,5-dimethylhexyl)-4-[5-(1-methylcyclopropyl)pentyl]phenol

2-(5,5-dimethylhexyl)-4-[5-(1-methylcyclopropyl)pentyl]phenol (PubChem CID 170103693) has the molecular formula C23H38O and a molecular weight of 330.56 g/mol. Its IUPAC name is 2-(5,5-dimethylhexyl)-4-[5-(1-methylcyclopropyl)pentyl]phenol.

Molecular Properties

Compound Name2-(5,5-dimethylhexyl)-4-[5-(1-methylcyclopropyl)pentyl]phenol
PubChem CID170103693
Molecular FormulaC23H38O
Molecular Weight330.56 g/mol
Exact Mass330.29
IUPAC Name2-(5,5-dimethylhexyl)-4-[5-(1-methylcyclopropyl)pentyl]phenol
SMILESCC(C)(C)CCCCc1cc(CCCCCC2(C)CC2)ccc1O
InChIInChI=1S/C23H38O/c1-22(2,3)14-9-7-11-20-18-19(12-13-21(20)24)10-6-5-8-15-23(4)16-17-23/h12-13,18,24H,5-11,14-17H2,1-4H3
InChIKeyNQBZIPDMWKTQCW-UHFFFAOYSA-N
XLogP7.05
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.56
LogP ≤ 57.05
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

4-(6,6-dimethylheptyl)-6-[5-(1-methylcyclopropyl)pentyl]benzene-1,3-diol
CID 170103789
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
4-(7,7-dimethyloctyl)-2-methyl-1-[4-(1-methylcyclopropyl)butyl]benzene
CID 174103795
4-(7,7-dimethyloctyl)-3-[6-(1-methylcyclopropyl)hexyl]phenol
CID 170103963
[1-[6-[3-(7,7-dimethyloctyl)-4-hydroxyphenyl]hexyl]cyclopropyl] formate
CID 158464466
3-(5,5-dimethylhexyl)-4-[4-(1-methylcyclopropyl)butyl]phenol
CID 170103904
4-(5,5-dimethylhexyl)-3-[5-(1-methylcyclopropyl)pentyl]benzene-1,2-diol
CID 170103950
4-(5,5-dimethylhexyl)-2-(6,6-dimethyloctyl)phenol
CID 170105299
2-(6,6-dimethylheptyl)-6-[5-(1-methylcyclopropyl)pentyl]benzene-1,4-diol
CID 170103788
[1-[4-[4-hydroxy-3-[5-(1-methylcyclopropyl)pentyl]phenyl]butyl]cyclopropyl] formate
CID 158625964
4-(5,5-dimethylhexyl)-5-[5-(1-methylcyclopropyl)pentyl]benzene-1,2,3-triol
CID 170103959

Frequently Asked Questions

What is the IUPAC name of 2-(5,5-dimethylhexyl)-4-[5-(1-methylcyclopropyl)pentyl]phenol?
The IUPAC name of 2-(5,5-dimethylhexyl)-4-[5-(1-methylcyclopropyl)pentyl]phenol (CID 170103693) is 2-(5,5-dimethylhexyl)-4-[5-(1-methylcyclopropyl)pentyl]phenol.
What is the SMILES notation for 2-(5,5-dimethylhexyl)-4-[5-(1-methylcyclopropyl)pentyl]phenol?
The canonical SMILES for 2-(5,5-dimethylhexyl)-4-[5-(1-methylcyclopropyl)pentyl]phenol is CC(C)(C)CCCCc1cc(CCCCCC2(C)CC2)ccc1O.
What is the InChIKey of 2-(5,5-dimethylhexyl)-4-[5-(1-methylcyclopropyl)pentyl]phenol?
The InChIKey is NQBZIPDMWKTQCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38O/c1-22(2,3)14-9-7-11-20-18-19(12-13-21(20)24)10-6-5-8-15-23(4)16-17-23/h12-13,18,24H,5-11,14-17H2,1-4H3.
What are the key properties of 2-(5,5-dimethylhexyl)-4-[5-(1-methylcyclopropyl)pentyl]phenol?
2-(5,5-dimethylhexyl)-4-[5-(1-methylcyclopropyl)pentyl]phenol has a molecular weight of 330.56 g/mol, XLogP of 7.05, 10 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,5-dimethylhexyl)-4-[5-(1-methylcyclopropyl)pentyl]phenol is sourced from PubChem (CID 170103693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).