1-phenoxy-2-(1,1,1-trimethoxydecan-2-yl)benzene

C25H36O4 — CID 150211853

IUPAC1-phenoxy-2-(1,1,1-trimethoxydecan-2-yl)benzene
SMILESCCCCCCCCC(c1ccccc1Oc1ccccc1)C(OC)(OC)OC
InChIInChI=1S/C25H36O4/c1-5-6-7-8-9-13-19-23(25(26-2,27-3)28-4)22-18-14-15-20-24(22)29-21-16-11-10-12-17-21/h10-12,14-18,20,23H,5-9,13,19H2,1-4H3
InChIKeyFRQUOICCDBRVIL-UHFFFAOYSA-N
MW400.56 g/mol
LogP6.91
Rot. Bonds14

About 1-phenoxy-2-(1,1,1-trimethoxydecan-2-yl)benzene

1-phenoxy-2-(1,1,1-trimethoxydecan-2-yl)benzene (PubChem CID 150211853) has the molecular formula C25H36O4 and a molecular weight of 400.56 g/mol. Its IUPAC name is 1-phenoxy-2-(1,1,1-trimethoxydecan-2-yl)benzene.

Molecular Properties

Compound Name1-phenoxy-2-(1,1,1-trimethoxydecan-2-yl)benzene
PubChem CID150211853
Molecular FormulaC25H36O4
Molecular Weight400.56 g/mol
Exact Mass400.26
IUPAC Name1-phenoxy-2-(1,1,1-trimethoxydecan-2-yl)benzene
SMILESCCCCCCCCC(c1ccccc1Oc1ccccc1)C(OC)(OC)OC
InChIInChI=1S/C25H36O4/c1-5-6-7-8-9-13-19-23(25(26-2,27-3)28-4)22-18-14-15-20-24(22)29-21-16-11-10-12-17-21/h10-12,14-18,20,23H,5-9,13,19H2,1-4H3
InChIKeyFRQUOICCDBRVIL-UHFFFAOYSA-N
XLogP6.91
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.56
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-(1,1,1-trimethoxydecan-2-yl)phenol
CID 150274664
2,2-dimethoxyundecan-3-ylbenzene
CID 152553562
1-pentadecyl-2-phenoxybenzene
CID 101290758
3-(trimethoxymethyl)decylbenzene
CID 151123781
N-octan-2-yl-2-phenoxybenzamide
CID 4673195
1-phenoxy-2-[1-(2-phenoxyphenyl)ethyl]benzene
CID 139761762
1-(1,1-dimethoxy-1-naphthalen-1-yldecan-2-yl)naphthalene
CID 150761297
tetracosan-8-yloxybenzene
CID 154135377
(1,1-dimethoxy-2-octylundecyl)benzene
CID 151680252
(1,1-dimethoxy-2-octyldodecyl)benzene
CID 150569123
1-methoxydecoxybenzene
CID 24977925
octadecyl-tris(4-phenoxyphenyl)phosphanium
CID 102265785

Frequently Asked Questions

What is the IUPAC name of 1-phenoxy-2-(1,1,1-trimethoxydecan-2-yl)benzene?
The IUPAC name of 1-phenoxy-2-(1,1,1-trimethoxydecan-2-yl)benzene (CID 150211853) is 1-phenoxy-2-(1,1,1-trimethoxydecan-2-yl)benzene.
What is the SMILES notation for 1-phenoxy-2-(1,1,1-trimethoxydecan-2-yl)benzene?
The canonical SMILES for 1-phenoxy-2-(1,1,1-trimethoxydecan-2-yl)benzene is CCCCCCCCC(c1ccccc1Oc1ccccc1)C(OC)(OC)OC.
What is the InChIKey of 1-phenoxy-2-(1,1,1-trimethoxydecan-2-yl)benzene?
The InChIKey is FRQUOICCDBRVIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36O4/c1-5-6-7-8-9-13-19-23(25(26-2,27-3)28-4)22-18-14-15-20-24(22)29-21-16-11-10-12-17-21/h10-12,14-18,20,23H,5-9,13,19H2,1-4H3.
What are the key properties of 1-phenoxy-2-(1,1,1-trimethoxydecan-2-yl)benzene?
1-phenoxy-2-(1,1,1-trimethoxydecan-2-yl)benzene has a molecular weight of 400.56 g/mol, XLogP of 6.91, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenoxy-2-(1,1,1-trimethoxydecan-2-yl)benzene is sourced from PubChem (CID 150211853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).