(1-methylcyclopentyl) 2-[3-(2,2,5,5-tetramethylheptan-3-yl)cyclohexyl]oxyacetate

C25H46O3 — CID 123191169

IUPAC(1-methylcyclopentyl) 2-[3-(2,2,5,5-tetramethylheptan-3-yl)cyclohexyl]oxyacetate
SMILESCCC(C)(C)CC(C1CCCC(OCC(=O)OC2(C)CCCC2)C1)C(C)(C)C
InChIInChI=1S/C25H46O3/c1-8-24(5,6)17-21(23(2,3)4)19-12-11-13-20(16-19)27-18-22(26)28-25(7)14-9-10-15-25/h19-21H,8-18H2,1-7H3
InChIKeyFJZMPGHPPGMSLZ-UHFFFAOYSA-N
MW394.64 g/mol
LogP6.93
Rot. Bonds8

About (1-methylcyclopentyl) 2-[3-(2,2,5,5-tetramethylheptan-3-yl)cyclohexyl]oxyacetate

(1-methylcyclopentyl) 2-[3-(2,2,5,5-tetramethylheptan-3-yl)cyclohexyl]oxyacetate (PubChem CID 123191169) has the molecular formula C25H46O3 and a molecular weight of 394.64 g/mol. Its IUPAC name is (1-methylcyclopentyl) 2-[3-(2,2,5,5-tetramethylheptan-3-yl)cyclohexyl]oxyacetate.

Molecular Properties

Compound Name(1-methylcyclopentyl) 2-[3-(2,2,5,5-tetramethylheptan-3-yl)cyclohexyl]oxyacetate
PubChem CID123191169
Molecular FormulaC25H46O3
Molecular Weight394.64 g/mol
Exact Mass394.34
IUPAC Name(1-methylcyclopentyl) 2-[3-(2,2,5,5-tetramethylheptan-3-yl)cyclohexyl]oxyacetate
SMILESCCC(C)(C)CC(C1CCCC(OCC(=O)OC2(C)CCCC2)C1)C(C)(C)C
InChIInChI=1S/C25H46O3/c1-8-24(5,6)17-21(23(2,3)4)19-12-11-13-20(16-19)27-18-22(26)28-25(7)14-9-10-15-25/h19-21H,8-18H2,1-7H3
InChIKeyFJZMPGHPPGMSLZ-UHFFFAOYSA-N
XLogP6.93
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.64
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(1-methylcyclohexyl) 2-tert-butyl-4,4-dimethylhexanoate
CID 123892325
methane;[2-(1-methylcyclohexyl)oxy-2-oxoethyl] 2,2-dimethylbutanoate
CID 161322097
[2-(1-methylcyclohexyl)oxy-2-oxoethyl] 3-ethyl-2,2,3-trimethylpentanoate
CID 123644548
1-(3-ethylcyclohexyl)oxy-3-methylbutan-2-one
CID 79396137
(1,4-dimethyl-4-propan-2-ylcycloheptyl) 2-[[tert-butyl-(2-methylcyclopropyl)amino]methoxy]acetate
CID 90855687
(1-methylcyclopentyl) 2,2,4-trimethylpentanoate
CID 148692117
(1-methyl-5-propan-2-ylcyclononyl) acetate
CID 90798249
tert-butyl 2-[(1R,3S)-3-hydroxycyclohexyl]oxyacetate
CID 58280201
[2-(1-ethylcyclohexyl)oxy-2-oxoethyl] 2,2-dimethylbutanoate;[2-(1-ethylcyclohexyl)oxy-2-oxoethyl] 2-methylbutanoate;[2-(1-methylcyclohexyl)oxy-2-oxoethyl] 2,2-dimethylbutanoate;[2-(1-methylcyclohexyl)oxy-2-oxoethyl] 2-methylbutanoate
CID 160921526
[2-(1-methylcyclopentyl)oxy-2-oxoethyl] 2-methoxyacetate
CID 58100469
(1-methylcyclohexyl) 2,3,3-trimethylpentanoate
CID 123317170
(1-methylcyclohexyl) acetate;propane
CID 143035856

Frequently Asked Questions

What is the IUPAC name of (1-methylcyclopentyl) 2-[3-(2,2,5,5-tetramethylheptan-3-yl)cyclohexyl]oxyacetate?
The IUPAC name of (1-methylcyclopentyl) 2-[3-(2,2,5,5-tetramethylheptan-3-yl)cyclohexyl]oxyacetate (CID 123191169) is (1-methylcyclopentyl) 2-[3-(2,2,5,5-tetramethylheptan-3-yl)cyclohexyl]oxyacetate.
What is the SMILES notation for (1-methylcyclopentyl) 2-[3-(2,2,5,5-tetramethylheptan-3-yl)cyclohexyl]oxyacetate?
The canonical SMILES for (1-methylcyclopentyl) 2-[3-(2,2,5,5-tetramethylheptan-3-yl)cyclohexyl]oxyacetate is CCC(C)(C)CC(C1CCCC(OCC(=O)OC2(C)CCCC2)C1)C(C)(C)C.
What is the InChIKey of (1-methylcyclopentyl) 2-[3-(2,2,5,5-tetramethylheptan-3-yl)cyclohexyl]oxyacetate?
The InChIKey is FJZMPGHPPGMSLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H46O3/c1-8-24(5,6)17-21(23(2,3)4)19-12-11-13-20(16-19)27-18-22(26)28-25(7)14-9-10-15-25/h19-21H,8-18H2,1-7H3.
What are the key properties of (1-methylcyclopentyl) 2-[3-(2,2,5,5-tetramethylheptan-3-yl)cyclohexyl]oxyacetate?
(1-methylcyclopentyl) 2-[3-(2,2,5,5-tetramethylheptan-3-yl)cyclohexyl]oxyacetate has a molecular weight of 394.64 g/mol, XLogP of 6.93, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylcyclopentyl) 2-[3-(2,2,5,5-tetramethylheptan-3-yl)cyclohexyl]oxyacetate is sourced from PubChem (CID 123191169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).