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

C22H36O — CID 170103904

IUPAC3-(5,5-dimethylhexyl)-4-[4-(1-methylcyclopropyl)butyl]phenol
SMILESCC(C)(C)CCCCc1cc(O)ccc1CCCCC1(C)CC1
InChIInChI=1S/C22H36O/c1-21(2,3)13-7-5-10-19-17-20(23)12-11-18(19)9-6-8-14-22(4)15-16-22/h11-12,17,23H,5-10,13-16H2,1-4H3
InChIKeyJWNWVUOCVAEKBX-UHFFFAOYSA-N
MW316.53 g/mol
LogP6.66
Rot. Bonds9

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

3-(5,5-dimethylhexyl)-4-[4-(1-methylcyclopropyl)butyl]phenol (PubChem CID 170103904) has the molecular formula C22H36O and a molecular weight of 316.53 g/mol. Its IUPAC name is 3-(5,5-dimethylhexyl)-4-[4-(1-methylcyclopropyl)butyl]phenol.

Molecular Properties

Compound Name3-(5,5-dimethylhexyl)-4-[4-(1-methylcyclopropyl)butyl]phenol
PubChem CID170103904
Molecular FormulaC22H36O
Molecular Weight316.53 g/mol
Exact Mass316.28
IUPAC Name3-(5,5-dimethylhexyl)-4-[4-(1-methylcyclopropyl)butyl]phenol
SMILESCC(C)(C)CCCCc1cc(O)ccc1CCCCC1(C)CC1
InChIInChI=1S/C22H36O/c1-21(2,3)13-7-5-10-19-17-20(23)12-11-18(19)9-6-8-14-22(4)15-16-22/h11-12,17,23H,5-10,13-16H2,1-4H3
InChIKeyJWNWVUOCVAEKBX-UHFFFAOYSA-N
XLogP6.66
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.53
LogP ≤ 56.66
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-(7,7-dimethyloctyl)-3-[6-(1-methylcyclopropyl)hexyl]phenol
CID 170103963
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
1-[5-[2-(5,5-dimethylhexyl)-4-hydroxyphenyl]pentyl]cyclopropane-1-carboxylic acid
CID 157385274
4-(6,6-dimethylheptyl)-6-[5-(1-methylcyclopropyl)pentyl]benzene-1,3-diol
CID 170103789
4-(5,5-dimethylhexyl)-3-[5-(1-methylcyclopropyl)pentyl]benzene-1,2-diol
CID 170103950
2-(5,5-dimethylhexyl)-4-[5-(1-methylcyclopropyl)pentyl]phenol
CID 170103693
1-(6,6-dimethylheptyl)-2,3-dimethyl-4-[5-(1-methylcyclopropyl)pentyl]benzene
CID 174103814
4-(5,5-dimethylhexyl)-5-[5-(1-methylcyclopropyl)pentyl]benzene-1,2,3-triol
CID 170103959
4-(7,7-dimethyloctyl)-2-methyl-1-[4-(1-methylcyclopropyl)butyl]benzene
CID 174103795
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

Frequently Asked Questions

What is the IUPAC name of 3-(5,5-dimethylhexyl)-4-[4-(1-methylcyclopropyl)butyl]phenol?
The IUPAC name of 3-(5,5-dimethylhexyl)-4-[4-(1-methylcyclopropyl)butyl]phenol (CID 170103904) is 3-(5,5-dimethylhexyl)-4-[4-(1-methylcyclopropyl)butyl]phenol.
What is the SMILES notation for 3-(5,5-dimethylhexyl)-4-[4-(1-methylcyclopropyl)butyl]phenol?
The canonical SMILES for 3-(5,5-dimethylhexyl)-4-[4-(1-methylcyclopropyl)butyl]phenol is CC(C)(C)CCCCc1cc(O)ccc1CCCCC1(C)CC1.
What is the InChIKey of 3-(5,5-dimethylhexyl)-4-[4-(1-methylcyclopropyl)butyl]phenol?
The InChIKey is JWNWVUOCVAEKBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36O/c1-21(2,3)13-7-5-10-19-17-20(23)12-11-18(19)9-6-8-14-22(4)15-16-22/h11-12,17,23H,5-10,13-16H2,1-4H3.
What are the key properties of 3-(5,5-dimethylhexyl)-4-[4-(1-methylcyclopropyl)butyl]phenol?
3-(5,5-dimethylhexyl)-4-[4-(1-methylcyclopropyl)butyl]phenol has a molecular weight of 316.53 g/mol, XLogP of 6.66, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5,5-dimethylhexyl)-4-[4-(1-methylcyclopropyl)butyl]phenol is sourced from PubChem (CID 170103904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).