1-[3-(4-ethylcyclohexyl)propoxy]-4-[(4-hexylcyclohexyl)methoxy]benzene

C30H50O2 — CID 19738873

IUPAC1-[3-(4-ethylcyclohexyl)propoxy]-4-[(4-hexylcyclohexyl)methoxy]benzene
SMILESCCCCCCC1CCC(COc2ccc(OCCCC3CCC(CC)CC3)cc2)CC1
InChIInChI=1S/C30H50O2/c1-3-5-6-7-9-26-15-17-28(18-16-26)24-32-30-21-19-29(20-22-30)31-23-8-10-27-13-11-25(4-2)12-14-27/h19-22,25-28H,3-18,23-24H2,1-2H3
InChIKeyVTCAKIDHKMXTPZ-UHFFFAOYSA-N
MW442.73 g/mol
LogP9.22
Rot. Bonds14

About 1-[3-(4-ethylcyclohexyl)propoxy]-4-[(4-hexylcyclohexyl)methoxy]benzene

1-[3-(4-ethylcyclohexyl)propoxy]-4-[(4-hexylcyclohexyl)methoxy]benzene (PubChem CID 19738873) has the molecular formula C30H50O2 and a molecular weight of 442.73 g/mol. Its IUPAC name is 1-[3-(4-ethylcyclohexyl)propoxy]-4-[(4-hexylcyclohexyl)methoxy]benzene.

Molecular Properties

Compound Name1-[3-(4-ethylcyclohexyl)propoxy]-4-[(4-hexylcyclohexyl)methoxy]benzene
PubChem CID19738873
Molecular FormulaC30H50O2
Molecular Weight442.73 g/mol
Exact Mass442.38
IUPAC Name1-[3-(4-ethylcyclohexyl)propoxy]-4-[(4-hexylcyclohexyl)methoxy]benzene
SMILESCCCCCCC1CCC(COc2ccc(OCCCC3CCC(CC)CC3)cc2)CC1
InChIInChI=1S/C30H50O2/c1-3-5-6-7-9-26-15-17-28(18-16-26)24-32-30-21-19-29(20-22-30)31-23-8-10-27-13-11-25(4-2)12-14-27/h19-22,25-28H,3-18,23-24H2,1-2H3
InChIKeyVTCAKIDHKMXTPZ-UHFFFAOYSA-N
XLogP9.22
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.73
LogP ≤ 59.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(4-heptylcyclohexyl)propoxy]-4-[(4-propylcyclohexyl)methoxy]benzene
CID 19739250
1-butoxy-4-[3-(4-heptylcyclohexyl)propoxy]benzene
CID 19738947
1-octoxy-4-[3-(4-pentylcyclohexyl)propoxy]benzene
CID 54461890
1-[3-(4-nonylcyclohexyl)propoxy]-4-[4-[3-(4-nonylcyclohexyl)propoxy]phenyl]benzene
CID 19738837
1-[3-(2-butylcyclohexyl)propoxy]-4-[(4-pentylcyclohexyl)methoxy]benzene
CID 57055997
1-[3-(2-heptylcyclohexyl)propoxy]-4-[(4-propylcyclohexyl)methoxy]benzene
CID 57242235
(4-hexylcyclohexyl)methoxybenzene
CID 57019623
1-butoxy-4-[3-(4-propylcyclohexyl)propoxy]benzene
CID 19739002
1-octyl-4-[3-(4-pentylcyclohexyl)propoxy]benzene
CID 19739264
1-heptyl-4-[3-(4-hexylcyclohexyl)propoxy]benzene
CID 57294543
1-(4-hexylcyclohexyl)-4-[3-(4-hexylcyclohexyl)propoxy]benzene
CID 19738763
1-ethyl-4-[3-(4-pentylcyclohexyl)propoxy]benzene
CID 19739084

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-ethylcyclohexyl)propoxy]-4-[(4-hexylcyclohexyl)methoxy]benzene?
The IUPAC name of 1-[3-(4-ethylcyclohexyl)propoxy]-4-[(4-hexylcyclohexyl)methoxy]benzene (CID 19738873) is 1-[3-(4-ethylcyclohexyl)propoxy]-4-[(4-hexylcyclohexyl)methoxy]benzene.
What is the SMILES notation for 1-[3-(4-ethylcyclohexyl)propoxy]-4-[(4-hexylcyclohexyl)methoxy]benzene?
The canonical SMILES for 1-[3-(4-ethylcyclohexyl)propoxy]-4-[(4-hexylcyclohexyl)methoxy]benzene is CCCCCCC1CCC(COc2ccc(OCCCC3CCC(CC)CC3)cc2)CC1.
What is the InChIKey of 1-[3-(4-ethylcyclohexyl)propoxy]-4-[(4-hexylcyclohexyl)methoxy]benzene?
The InChIKey is VTCAKIDHKMXTPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H50O2/c1-3-5-6-7-9-26-15-17-28(18-16-26)24-32-30-21-19-29(20-22-30)31-23-8-10-27-13-11-25(4-2)12-14-27/h19-22,25-28H,3-18,23-24H2,1-2H3.
What are the key properties of 1-[3-(4-ethylcyclohexyl)propoxy]-4-[(4-hexylcyclohexyl)methoxy]benzene?
1-[3-(4-ethylcyclohexyl)propoxy]-4-[(4-hexylcyclohexyl)methoxy]benzene has a molecular weight of 442.73 g/mol, XLogP of 9.22, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-ethylcyclohexyl)propoxy]-4-[(4-hexylcyclohexyl)methoxy]benzene is sourced from PubChem (CID 19738873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).