ethane;2-(2-methylpropyl)-5-phenoxyphenol;5-phenoxy-2-propylphenol

C33H40O4 — CID 142817713

IUPACethane;2-(2-methylpropyl)-5-phenoxyphenol;5-phenoxy-2-propylphenol
SMILESCC.CC(C)Cc1ccc(Oc2ccccc2)cc1O.CCCc1ccc(Oc2ccccc2)cc1O
InChIInChI=1S/C16H18O2.C15H16O2.C2H6/c1-12(2)10-13-8-9-15(11-16(13)17)18-14-6-4-3-5-7-14;1-2-6-12-9-10-14(11-15(12)16)17-13-7-4-3-5-8-13;1-2/h3-9,11-12,17H,10H2,1-2H3;3-5,7-11,16H,2,6H2,1H3;1-2H3
InChIKeyDLONFYSJXPCPJY-UHFFFAOYSA-N
MW500.68 g/mol
LogP9.55
Rot. Bonds8

About ethane;2-(2-methylpropyl)-5-phenoxyphenol;5-phenoxy-2-propylphenol

ethane;2-(2-methylpropyl)-5-phenoxyphenol;5-phenoxy-2-propylphenol (PubChem CID 142817713) has the molecular formula C33H40O4 and a molecular weight of 500.68 g/mol. Its IUPAC name is ethane;2-(2-methylpropyl)-5-phenoxyphenol;5-phenoxy-2-propylphenol.

Molecular Properties

Compound Nameethane;2-(2-methylpropyl)-5-phenoxyphenol;5-phenoxy-2-propylphenol
PubChem CID142817713
Molecular FormulaC33H40O4
Molecular Weight500.68 g/mol
Exact Mass500.29
IUPAC Nameethane;2-(2-methylpropyl)-5-phenoxyphenol;5-phenoxy-2-propylphenol
SMILESCC.CC(C)Cc1ccc(Oc2ccccc2)cc1O.CCCc1ccc(Oc2ccccc2)cc1O
InChIInChI=1S/C16H18O2.C15H16O2.C2H6/c1-12(2)10-13-8-9-15(11-16(13)17)18-14-6-4-3-5-7-14;1-2-6-12-9-10-14(11-15(12)16)17-13-7-4-3-5-8-13;1-2/h3-9,11-12,17H,10H2,1-2H3;3-5,7-11,16H,2,6H2,1H3;1-2H3
InChIKeyDLONFYSJXPCPJY-UHFFFAOYSA-N
XLogP9.55
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.68
LogP ≤ 59.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-methoxy-2-propylphenol
CID 12836519
5-butyl-2-(2-methylpropyl)phenol
CID 69337414
CID 172851102
CID 172851102
2-(2-methylpropyl)phenol;propane
CID 158609255
1-(2-methyl-4-phenoxyphenyl)heptane-3,4-diol
CID 83937321
1-methyl-4-phenoxy-2-propylbenzene;1,1,1-trifluoroethane
CID 142986183
1-(2-methylpropyl)-4-(3-phenylphenoxy)benzene
CID 90895465
2-[2-(methylamino)ethyl]-4-phenoxyphenol
CID 82552120
4-[4-[4-[4-hydroxy-3-(2-methylpropyl)phenoxy]-2,6-dimethylphenoxy]phenoxy]-2-(2-methylpropyl)phenol
CID 70442236
ethane;phenoxybenzene;propane
CID 90923491
ethane;5-fluoro-2-propylphenol
CID 143012210
calcium;4-(3-hydroxy-4-octylphenoxy)benzenesulfonic acid;4-(4-octyl-3-oxidophenoxy)benzenesulfonate
CID 101294115

Frequently Asked Questions

What is the IUPAC name of ethane;2-(2-methylpropyl)-5-phenoxyphenol;5-phenoxy-2-propylphenol?
The IUPAC name of ethane;2-(2-methylpropyl)-5-phenoxyphenol;5-phenoxy-2-propylphenol (CID 142817713) is ethane;2-(2-methylpropyl)-5-phenoxyphenol;5-phenoxy-2-propylphenol.
What is the SMILES notation for ethane;2-(2-methylpropyl)-5-phenoxyphenol;5-phenoxy-2-propylphenol?
The canonical SMILES for ethane;2-(2-methylpropyl)-5-phenoxyphenol;5-phenoxy-2-propylphenol is CC.CC(C)Cc1ccc(Oc2ccccc2)cc1O.CCCc1ccc(Oc2ccccc2)cc1O.
What is the InChIKey of ethane;2-(2-methylpropyl)-5-phenoxyphenol;5-phenoxy-2-propylphenol?
The InChIKey is DLONFYSJXPCPJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O2.C15H16O2.C2H6/c1-12(2)10-13-8-9-15(11-16(13)17)18-14-6-4-3-5-7-14;1-2-6-12-9-10-14(11-15(12)16)17-13-7-4-3-5-8-13;1-2/h3-9,11-12,17H,10H2,1-2H3;3-5,7-11,16H,2,6H2,1H3;1-2H3.
What are the key properties of ethane;2-(2-methylpropyl)-5-phenoxyphenol;5-phenoxy-2-propylphenol?
ethane;2-(2-methylpropyl)-5-phenoxyphenol;5-phenoxy-2-propylphenol has a molecular weight of 500.68 g/mol, XLogP of 9.55, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-(2-methylpropyl)-5-phenoxyphenol;5-phenoxy-2-propylphenol is sourced from PubChem (CID 142817713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).