2,3-bis[3-(2-octylphenyl)butan-2-yl]phenol

C42H62O — CID 67183715

IUPAC2,3-bis[3-(2-octylphenyl)butan-2-yl]phenol
SMILESCCCCCCCCc1ccccc1C(C)C(C)c1cccc(O)c1C(C)C(C)c1ccccc1CCCCCCCC
InChIInChI=1S/C42H62O/c1-7-9-11-13-15-17-24-36-26-19-21-28-38(36)32(3)33(4)40-30-23-31-41(43)42(40)35(6)34(5)39-29-22-20-27-37(39)25-18-16-14-12-10-8-2/h19-23,26-35,43H,7-18,24-25H2,1-6H3
InChIKeyDQMLWIDOWHNPLF-UHFFFAOYSA-N
MW582.96 g/mol
LogP13.01
Rot. Bonds20

About 2,3-bis[3-(2-octylphenyl)butan-2-yl]phenol

2,3-bis[3-(2-octylphenyl)butan-2-yl]phenol (PubChem CID 67183715) has the molecular formula C42H62O and a molecular weight of 582.96 g/mol. Its IUPAC name is 2,3-bis[3-(2-octylphenyl)butan-2-yl]phenol.

Molecular Properties

Compound Name2,3-bis[3-(2-octylphenyl)butan-2-yl]phenol
PubChem CID67183715
Molecular FormulaC42H62O
Molecular Weight582.96 g/mol
Exact Mass582.48
IUPAC Name2,3-bis[3-(2-octylphenyl)butan-2-yl]phenol
SMILESCCCCCCCCc1ccccc1C(C)C(C)c1cccc(O)c1C(C)C(C)c1ccccc1CCCCCCCC
InChIInChI=1S/C42H62O/c1-7-9-11-13-15-17-24-36-26-19-21-28-38(36)32(3)33(4)40-30-23-31-41(43)42(40)35(6)34(5)39-29-22-20-27-37(39)25-18-16-14-12-10-8-2/h19-23,26-35,43H,7-18,24-25H2,1-6H3
InChIKeyDQMLWIDOWHNPLF-UHFFFAOYSA-N
XLogP13.01
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds20
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.96
LogP ≤ 513.01
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

2,3-bis[2-(2-hexylphenyl)propyl]phenol
CID 67225670
2,3-bis[2-(2-nonylphenyl)propyl]phenol
CID 67225737
1-pentadecyl-2-propan-2-ylbenzene;sulfane
CID 174904763
2-dodecylphenol
CID 160834917
CID 158595082
CID 158595082
2-octylphenol;tungsten
CID 157237523
CID 69025009
CID 69025009
2,3,4-tris[1-(2-heptylphenyl)propan-2-yl]phenol
CID 67249476
3-butan-2-yl-2-(2-octylphenyl)phenol
CID 67179934
ethene;2-nonylphenol
CID 66616289
lithium;2-dodecylphenol;hydride
CID 174657819
disodium;hydride;2-nonylphenol
CID 175531956

Frequently Asked Questions

What is the IUPAC name of 2,3-bis[3-(2-octylphenyl)butan-2-yl]phenol?
The IUPAC name of 2,3-bis[3-(2-octylphenyl)butan-2-yl]phenol (CID 67183715) is 2,3-bis[3-(2-octylphenyl)butan-2-yl]phenol.
What is the SMILES notation for 2,3-bis[3-(2-octylphenyl)butan-2-yl]phenol?
The canonical SMILES for 2,3-bis[3-(2-octylphenyl)butan-2-yl]phenol is CCCCCCCCc1ccccc1C(C)C(C)c1cccc(O)c1C(C)C(C)c1ccccc1CCCCCCCC.
What is the InChIKey of 2,3-bis[3-(2-octylphenyl)butan-2-yl]phenol?
The InChIKey is DQMLWIDOWHNPLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H62O/c1-7-9-11-13-15-17-24-36-26-19-21-28-38(36)32(3)33(4)40-30-23-31-41(43)42(40)35(6)34(5)39-29-22-20-27-37(39)25-18-16-14-12-10-8-2/h19-23,26-35,43H,7-18,24-25H2,1-6H3.
What are the key properties of 2,3-bis[3-(2-octylphenyl)butan-2-yl]phenol?
2,3-bis[3-(2-octylphenyl)butan-2-yl]phenol has a molecular weight of 582.96 g/mol, XLogP of 13.01, 20 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis[3-(2-octylphenyl)butan-2-yl]phenol is sourced from PubChem (CID 67183715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).