4-(3,3-dimethoxypropyl)-2-ethyl-1-[4-(4-pentylcyclohexyl)phenyl]benzene;ethane

C32H50O2 — CID 142281448

IUPAC4-(3,3-dimethoxypropyl)-2-ethyl-1-[4-(4-pentylcyclohexyl)phenyl]benzene;ethane
SMILESCC.CCCCCC1CCC(c2ccc(-c3ccc(CCC(OC)OC)cc3CC)cc2)CC1
InChIInChI=1S/C30H44O2.C2H6/c1-5-7-8-9-23-10-14-26(15-11-23)27-16-18-28(19-17-27)29-20-12-24(22-25(29)6-2)13-21-30(31-3)32-4;1-2/h12,16-20,22-23,26,30H,5-11,13-15,21H2,1-4H3;1-2H3
InChIKeyVZDOALLQZAAERB-UHFFFAOYSA-N
MW466.75 g/mol
LogP9.35
Rot. Bonds12

About 4-(3,3-dimethoxypropyl)-2-ethyl-1-[4-(4-pentylcyclohexyl)phenyl]benzene;ethane

4-(3,3-dimethoxypropyl)-2-ethyl-1-[4-(4-pentylcyclohexyl)phenyl]benzene;ethane (PubChem CID 142281448) has the molecular formula C32H50O2 and a molecular weight of 466.75 g/mol. Its IUPAC name is 4-(3,3-dimethoxypropyl)-2-ethyl-1-[4-(4-pentylcyclohexyl)phenyl]benzene;ethane.

Molecular Properties

Compound Name4-(3,3-dimethoxypropyl)-2-ethyl-1-[4-(4-pentylcyclohexyl)phenyl]benzene;ethane
PubChem CID142281448
Molecular FormulaC32H50O2
Molecular Weight466.75 g/mol
Exact Mass466.38
IUPAC Name4-(3,3-dimethoxypropyl)-2-ethyl-1-[4-(4-pentylcyclohexyl)phenyl]benzene;ethane
SMILESCC.CCCCCC1CCC(c2ccc(-c3ccc(CCC(OC)OC)cc3CC)cc2)CC1
InChIInChI=1S/C30H44O2.C2H6/c1-5-7-8-9-23-10-14-26(15-11-23)27-16-18-28(19-17-27)29-20-12-24(22-25(29)6-2)13-21-30(31-3)32-4;1-2/h12,16-20,22-23,26,30H,5-11,13-15,21H2,1-4H3;1-2H3
InChIKeyVZDOALLQZAAERB-UHFFFAOYSA-N
XLogP9.35
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.75
LogP ≤ 59.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

4-butyl-2-ethyl-1-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 162428601
[3-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]methanol
CID 118150513
[4-[3-ethyl-4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenyl]-2-(hydroxymethyl)butyl] 2-(methoxymethyl)prop-2-enoate
CID 138711035
3-[4-[3-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]phenyl]-N-methoxysulfanyl-N-methylpropan-1-amine
CID 135218755
4-[2-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]phenol
CID 139457537
2-[3-ethyl-4-[4-(4-nonylcyclohexyl)phenyl]phenyl]-N,N-dimethylethanamine;prop-2-enal
CID 142282909
2-[2-[4-[4-(4-butylcyclohexyl)-2-fluorophenyl]-3-ethylphenyl]ethyl]propane-1,3-diol
CID 90245102
1-ethyl-4-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]benzene
CID 20654382
1-[2-(4-butylcyclohexyl)ethyl]-2-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 142630350
1-pentyl-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 15606766
1-nonyl-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 22008062
1-dodecyl-4-[4-(4-octylcyclohexyl)phenyl]benzene
CID 20539025

Frequently Asked Questions

What is the IUPAC name of 4-(3,3-dimethoxypropyl)-2-ethyl-1-[4-(4-pentylcyclohexyl)phenyl]benzene;ethane?
The IUPAC name of 4-(3,3-dimethoxypropyl)-2-ethyl-1-[4-(4-pentylcyclohexyl)phenyl]benzene;ethane (CID 142281448) is 4-(3,3-dimethoxypropyl)-2-ethyl-1-[4-(4-pentylcyclohexyl)phenyl]benzene;ethane.
What is the SMILES notation for 4-(3,3-dimethoxypropyl)-2-ethyl-1-[4-(4-pentylcyclohexyl)phenyl]benzene;ethane?
The canonical SMILES for 4-(3,3-dimethoxypropyl)-2-ethyl-1-[4-(4-pentylcyclohexyl)phenyl]benzene;ethane is CC.CCCCCC1CCC(c2ccc(-c3ccc(CCC(OC)OC)cc3CC)cc2)CC1.
What is the InChIKey of 4-(3,3-dimethoxypropyl)-2-ethyl-1-[4-(4-pentylcyclohexyl)phenyl]benzene;ethane?
The InChIKey is VZDOALLQZAAERB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44O2.C2H6/c1-5-7-8-9-23-10-14-26(15-11-23)27-16-18-28(19-17-27)29-20-12-24(22-25(29)6-2)13-21-30(31-3)32-4;1-2/h12,16-20,22-23,26,30H,5-11,13-15,21H2,1-4H3;1-2H3.
What are the key properties of 4-(3,3-dimethoxypropyl)-2-ethyl-1-[4-(4-pentylcyclohexyl)phenyl]benzene;ethane?
4-(3,3-dimethoxypropyl)-2-ethyl-1-[4-(4-pentylcyclohexyl)phenyl]benzene;ethane has a molecular weight of 466.75 g/mol, XLogP of 9.35, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3-dimethoxypropyl)-2-ethyl-1-[4-(4-pentylcyclohexyl)phenyl]benzene;ethane is sourced from PubChem (CID 142281448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).