[4-[1-(2-cyclohexylethoxy)ethoxy]phenyl] 2-ethyl-2,4,4-trimethylpentanoate;ethane

C32H60O4 — CID 144740755

IUPAC[4-[1-(2-cyclohexylethoxy)ethoxy]phenyl] 2-ethyl-2,4,4-trimethylpentanoate;ethane
SMILESCC.CC.CC.CCC(C)(CC(C)(C)C)C(=O)Oc1ccc(OC(C)OCCC2CCCCC2)cc1
InChIInChI=1S/C26H42O4.3C2H6/c1-7-26(6,19-25(3,4)5)24(27)30-23-15-13-22(14-16-23)29-20(2)28-18-17-21-11-9-8-10-12-21;3*1-2/h13-16,20-21H,7-12,17-19H2,1-6H3;3*1-2H3
InChIKeyIPPVUGZBWXWNNO-UHFFFAOYSA-N
MW508.83 g/mol
LogP10.23
Rot. Bonds10

About [4-[1-(2-cyclohexylethoxy)ethoxy]phenyl] 2-ethyl-2,4,4-trimethylpentanoate;ethane

[4-[1-(2-cyclohexylethoxy)ethoxy]phenyl] 2-ethyl-2,4,4-trimethylpentanoate;ethane (PubChem CID 144740755) has the molecular formula C32H60O4 and a molecular weight of 508.83 g/mol. Its IUPAC name is [4-[1-(2-cyclohexylethoxy)ethoxy]phenyl] 2-ethyl-2,4,4-trimethylpentanoate;ethane.

Molecular Properties

Compound Name[4-[1-(2-cyclohexylethoxy)ethoxy]phenyl] 2-ethyl-2,4,4-trimethylpentanoate;ethane
PubChem CID144740755
Molecular FormulaC32H60O4
Molecular Weight508.83 g/mol
Exact Mass508.45
IUPAC Name[4-[1-(2-cyclohexylethoxy)ethoxy]phenyl] 2-ethyl-2,4,4-trimethylpentanoate;ethane
SMILESCC.CC.CC.CCC(C)(CC(C)(C)C)C(=O)Oc1ccc(OC(C)OCCC2CCCCC2)cc1
InChIInChI=1S/C26H42O4.3C2H6/c1-7-26(6,19-25(3,4)5)24(27)30-23-15-13-22(14-16-23)29-20(2)28-18-17-21-11-9-8-10-12-21;3*1-2/h13-16,20-21H,7-12,17-19H2,1-6H3;3*1-2H3
InChIKeyIPPVUGZBWXWNNO-UHFFFAOYSA-N
XLogP10.23
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.83
LogP ≤ 510.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[1-(2-cyclohexylethoxy)ethoxy]-4-(3,3-dimethylbutan-2-yl)benzene
CID 123347568
1-[(2R)-butan-2-yl]-4-[1-(2-cyclohexylethoxy)ethoxy]benzene
CID 89233855
2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene
CID 123756996
1-[1-(2-cyclohexylethoxy)ethoxy]-4-(2-methylhexan-3-yl)benzene
CID 123909741
1-[1-(2-cyclohexylethoxy)ethoxy]-4-phenyliodanuidylbenzene
CID 59503192
[4-(4-methylphenyl)phenyl] 2-ethyl-2,4,4-trimethylpentanoate
CID 89035764
4-[4-(4-tert-butylphenyl)-8-[4-[1-(2-cyclohexylethoxy)ethoxy]phenyl]-6-(4-propan-2-yloxyphenyl)decan-2-yl]phenol
CID 20758424
1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene;1-butan-2-yl-4-[1-(2-cyclohexylsulfanylethoxy)ethoxy]benzene;tris(4-butan-2-ylphenol);bis((4-butan-2-ylphenyl) acetate);1-butan-2-yl-4-(1-phenylmethoxyethoxy)benzene
CID 158900602
1-[1-(2-cyclohexylethoxy)-2,2-dimethylpropoxy]-4-ethylbenzene
CID 140648633
1-[1-(2-cyclohexylethoxy)-2,2-dimethylpropoxy]-4-(2,2,5-trimethylhexan-3-yl)benzene
CID 123766383
2-cyclohexylpropan-2-yl 2-ethyl-2,4,4-trimethylpentanoate
CID 144518122
(2-oxooxolan-3-yl) 2-ethyl-2-methyl-4-[4-(1-propoxyethoxy)phenyl]pentanoate
CID 20675697

Frequently Asked Questions

What is the IUPAC name of [4-[1-(2-cyclohexylethoxy)ethoxy]phenyl] 2-ethyl-2,4,4-trimethylpentanoate;ethane?
The IUPAC name of [4-[1-(2-cyclohexylethoxy)ethoxy]phenyl] 2-ethyl-2,4,4-trimethylpentanoate;ethane (CID 144740755) is [4-[1-(2-cyclohexylethoxy)ethoxy]phenyl] 2-ethyl-2,4,4-trimethylpentanoate;ethane.
What is the SMILES notation for [4-[1-(2-cyclohexylethoxy)ethoxy]phenyl] 2-ethyl-2,4,4-trimethylpentanoate;ethane?
The canonical SMILES for [4-[1-(2-cyclohexylethoxy)ethoxy]phenyl] 2-ethyl-2,4,4-trimethylpentanoate;ethane is CC.CC.CC.CCC(C)(CC(C)(C)C)C(=O)Oc1ccc(OC(C)OCCC2CCCCC2)cc1.
What is the InChIKey of [4-[1-(2-cyclohexylethoxy)ethoxy]phenyl] 2-ethyl-2,4,4-trimethylpentanoate;ethane?
The InChIKey is IPPVUGZBWXWNNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42O4.3C2H6/c1-7-26(6,19-25(3,4)5)24(27)30-23-15-13-22(14-16-23)29-20(2)28-18-17-21-11-9-8-10-12-21;3*1-2/h13-16,20-21H,7-12,17-19H2,1-6H3;3*1-2H3.
What are the key properties of [4-[1-(2-cyclohexylethoxy)ethoxy]phenyl] 2-ethyl-2,4,4-trimethylpentanoate;ethane?
[4-[1-(2-cyclohexylethoxy)ethoxy]phenyl] 2-ethyl-2,4,4-trimethylpentanoate;ethane has a molecular weight of 508.83 g/mol, XLogP of 10.23, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-(2-cyclohexylethoxy)ethoxy]phenyl] 2-ethyl-2,4,4-trimethylpentanoate;ethane is sourced from PubChem (CID 144740755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).