2-phenoxy-1,3-di(tetradecyl)benzene

C40H66O — CID 101292182

IUPAC2-phenoxy-1,3-di(tetradecyl)benzene
SMILESCCCCCCCCCCCCCCc1cccc(CCCCCCCCCCCCCC)c1Oc1ccccc1
InChIInChI=1S/C40H66O/c1-3-5-7-9-11-13-15-17-19-21-23-26-31-37-33-30-34-38(40(37)41-39-35-28-25-29-36-39)32-27-24-22-20-18-16-14-12-10-8-6-4-2/h25,28-30,33-36H,3-24,26-27,31-32H2,1-2H3
InChIKeyIZDHGSSXHHTUGR-UHFFFAOYSA-N
MW562.97 g/mol
LogP13.97
Rot. Bonds28

About 2-phenoxy-1,3-di(tetradecyl)benzene

2-phenoxy-1,3-di(tetradecyl)benzene (PubChem CID 101292182) has the molecular formula C40H66O and a molecular weight of 562.97 g/mol. Its IUPAC name is 2-phenoxy-1,3-di(tetradecyl)benzene.

Molecular Properties

Compound Name2-phenoxy-1,3-di(tetradecyl)benzene
PubChem CID101292182
Molecular FormulaC40H66O
Molecular Weight562.97 g/mol
Exact Mass562.51
IUPAC Name2-phenoxy-1,3-di(tetradecyl)benzene
SMILESCCCCCCCCCCCCCCc1cccc(CCCCCCCCCCCCCC)c1Oc1ccccc1
InChIInChI=1S/C40H66O/c1-3-5-7-9-11-13-15-17-19-21-23-26-31-37-33-30-34-38(40(37)41-39-35-28-25-29-36-39)32-27-24-22-20-18-16-14-12-10-8-6-4-2/h25,28-30,33-36H,3-24,26-27,31-32H2,1-2H3
InChIKeyIZDHGSSXHHTUGR-UHFFFAOYSA-N
XLogP13.97
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds28
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.97
LogP ≤ 513.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-pentadecyl-2-phenoxybenzene
CID 101290758
1-(1-ethoxyheptadecyl)-3-octyl-2-phenoxybenzene
CID 54029113
sodium;1,2-didodecyl-3-phenoxybenzene;hydride
CID 173221313
1-tetradecylnaphthalene
CID 14402128
1-ethyl-2-octyl-3-phenoxybenzene
CID 141216641
2-decyl-1-phenoxy-3-propylbenzene
CID 141351783
4-hexyl-3-nonyl-2-phenoxyphenol
CID 66865889
3,4-di(nonyl)-2-phenoxyphenol
CID 66867862
1,2-di(undecyl)benzene
CID 3019479
1-dodecyl-2-hexylbenzene
CID 19371073
1-nonyl-2-pentylbenzene
CID 54050070
1-hexadecyl-2-pentylbenzene
CID 53438584

Frequently Asked Questions

What is the IUPAC name of 2-phenoxy-1,3-di(tetradecyl)benzene?
The IUPAC name of 2-phenoxy-1,3-di(tetradecyl)benzene (CID 101292182) is 2-phenoxy-1,3-di(tetradecyl)benzene.
What is the SMILES notation for 2-phenoxy-1,3-di(tetradecyl)benzene?
The canonical SMILES for 2-phenoxy-1,3-di(tetradecyl)benzene is CCCCCCCCCCCCCCc1cccc(CCCCCCCCCCCCCC)c1Oc1ccccc1.
What is the InChIKey of 2-phenoxy-1,3-di(tetradecyl)benzene?
The InChIKey is IZDHGSSXHHTUGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H66O/c1-3-5-7-9-11-13-15-17-19-21-23-26-31-37-33-30-34-38(40(37)41-39-35-28-25-29-36-39)32-27-24-22-20-18-16-14-12-10-8-6-4-2/h25,28-30,33-36H,3-24,26-27,31-32H2,1-2H3.
What are the key properties of 2-phenoxy-1,3-di(tetradecyl)benzene?
2-phenoxy-1,3-di(tetradecyl)benzene has a molecular weight of 562.97 g/mol, XLogP of 13.97, 28 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenoxy-1,3-di(tetradecyl)benzene is sourced from PubChem (CID 101292182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).