3-heptyl-2-(2-phenylpropan-2-yl)phenol

C22H30O — CID 66866633

IUPAC3-heptyl-2-(2-phenylpropan-2-yl)phenol
SMILESCCCCCCCc1cccc(O)c1C(C)(C)c1ccccc1
InChIInChI=1S/C22H30O/c1-4-5-6-7-9-13-18-14-12-17-20(23)21(18)22(2,3)19-15-10-8-11-16-19/h8,10-12,14-17,23H,4-7,9,13H2,1-3H3
InChIKeyNVGQIIJYQRSVPQ-UHFFFAOYSA-N
MW310.48 g/mol
LogP6.23
Rot. Bonds8

About 3-heptyl-2-(2-phenylpropan-2-yl)phenol

3-heptyl-2-(2-phenylpropan-2-yl)phenol (PubChem CID 66866633) has the molecular formula C22H30O and a molecular weight of 310.48 g/mol. Its IUPAC name is 3-heptyl-2-(2-phenylpropan-2-yl)phenol.

Molecular Properties

Compound Name3-heptyl-2-(2-phenylpropan-2-yl)phenol
PubChem CID66866633
Molecular FormulaC22H30O
Molecular Weight310.48 g/mol
Exact Mass310.23
IUPAC Name3-heptyl-2-(2-phenylpropan-2-yl)phenol
SMILESCCCCCCCc1cccc(O)c1C(C)(C)c1ccccc1
InChIInChI=1S/C22H30O/c1-4-5-6-7-9-13-18-14-12-17-20(23)21(18)22(2,3)19-15-10-8-11-16-19/h8,10-12,14-17,23H,4-7,9,13H2,1-3H3
InChIKeyNVGQIIJYQRSVPQ-UHFFFAOYSA-N
XLogP6.23
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.48
LogP ≤ 56.23
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

3-dodecyl-4-hexyl-2-(2-phenylpropan-2-yl)phenol
CID 66866753
4-butyl-3-dodecyl-2-(2-phenylpropan-2-yl)phenol
CID 66866156
4-butyl-3-heptyl-2-(2-phenylpropan-2-yl)phenol
CID 66866749
2-tert-butyl-3-nonylphenol
CID 150872346
4-ethyl-3-heptyl-2-(2-phenylpropan-2-yl)phenol
CID 66867781
4-pentyl-3-phenyl-2-(2-phenylpropan-2-yl)phenol
CID 66865790
3-nonyl-2-(2-phenylpropan-2-yl)-4-propylphenol
CID 66866598
3-heptyl-2-(2-phenylpropan-2-yl)-4-propylphenol
CID 66865536
3-hexadecan-8-yl-2-(2-phenylpropan-2-yl)phenol
CID 66866174
3-octadecan-9-yl-2-(2-phenylpropan-2-yl)phenol
CID 66866813
3-hexadecan-7-yl-2-(2-phenylpropan-2-yl)phenol
CID 66866329
2-dodecylphenol
CID 160834917

Frequently Asked Questions

What is the IUPAC name of 3-heptyl-2-(2-phenylpropan-2-yl)phenol?
The IUPAC name of 3-heptyl-2-(2-phenylpropan-2-yl)phenol (CID 66866633) is 3-heptyl-2-(2-phenylpropan-2-yl)phenol.
What is the SMILES notation for 3-heptyl-2-(2-phenylpropan-2-yl)phenol?
The canonical SMILES for 3-heptyl-2-(2-phenylpropan-2-yl)phenol is CCCCCCCc1cccc(O)c1C(C)(C)c1ccccc1.
What is the InChIKey of 3-heptyl-2-(2-phenylpropan-2-yl)phenol?
The InChIKey is NVGQIIJYQRSVPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O/c1-4-5-6-7-9-13-18-14-12-17-20(23)21(18)22(2,3)19-15-10-8-11-16-19/h8,10-12,14-17,23H,4-7,9,13H2,1-3H3.
What are the key properties of 3-heptyl-2-(2-phenylpropan-2-yl)phenol?
3-heptyl-2-(2-phenylpropan-2-yl)phenol has a molecular weight of 310.48 g/mol, XLogP of 6.23, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-heptyl-2-(2-phenylpropan-2-yl)phenol is sourced from PubChem (CID 66866633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).