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

C26H44O3 — CID 123695542

IUPAC(1-methylcyclopentyl) 2-[3-(2,2,5,5-tetramethylheptan-3-yl)cyclohepta-3,5-dien-1-yl]oxyacetate
SMILESCCC(C)(C)CC(C1=CC=CCC(OCC(=O)OC2(C)CCCC2)C1)C(C)(C)C
InChIInChI=1S/C26H44O3/c1-8-25(5,6)18-22(24(2,3)4)20-13-9-10-14-21(17-20)28-19-23(27)29-26(7)15-11-12-16-26/h9-10,13,21-22H,8,11-12,14-19H2,1-7H3
InChIKeyVZQFKCJOGHTRSW-UHFFFAOYSA-N
MW404.64 g/mol
LogP7.01
Rot. Bonds8

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

(1-methylcyclopentyl) 2-[3-(2,2,5,5-tetramethylheptan-3-yl)cyclohepta-3,5-dien-1-yl]oxyacetate (PubChem CID 123695542) has the molecular formula C26H44O3 and a molecular weight of 404.64 g/mol. Its IUPAC name is (1-methylcyclopentyl) 2-[3-(2,2,5,5-tetramethylheptan-3-yl)cyclohepta-3,5-dien-1-yl]oxyacetate.

Molecular Properties

Compound Name(1-methylcyclopentyl) 2-[3-(2,2,5,5-tetramethylheptan-3-yl)cyclohepta-3,5-dien-1-yl]oxyacetate
PubChem CID123695542
Molecular FormulaC26H44O3
Molecular Weight404.64 g/mol
Exact Mass404.33
IUPAC Name(1-methylcyclopentyl) 2-[3-(2,2,5,5-tetramethylheptan-3-yl)cyclohepta-3,5-dien-1-yl]oxyacetate
SMILESCCC(C)(C)CC(C1=CC=CCC(OCC(=O)OC2(C)CCCC2)C1)C(C)(C)C
InChIInChI=1S/C26H44O3/c1-8-25(5,6)18-22(24(2,3)4)20-13-9-10-14-21(17-20)28-19-23(27)29-26(7)15-11-12-16-26/h9-10,13,21-22H,8,11-12,14-19H2,1-7H3
InChIKeyVZQFKCJOGHTRSW-UHFFFAOYSA-N
XLogP7.01
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.64
LogP ≤ 57.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1-methylcyclopentyl) 2-[3-(2,2,5,5-tetramethylheptan-3-yl)cyclohepta-3,5-dien-1-yl]oxyacetate with MolForge

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Related Compounds

2-[(5E)-6-tert-butyl-5-ethylidene-8,8-dimethyldecan-2-yl]oxyacetic acid
CID 88961650
(1-Ethylcyclopentyl) 2-[[5-(2,2,5,5-tetramethylhexan-3-yl)-4a,5,6,8a-tetrahydronaphthalen-1-yl]oxy]acetate
CID 123223928
2-Cyclopentylpropan-2-yl 2-[4-(3,3,6,6-tetramethyloctan-4-yl)cyclohepta-2,6-dien-1-yl]oxyacetate
CID 123227819
2-Cyclopentylpropan-2-yl 2-[4-(2,2,5,5-tetramethylheptan-4-yl)cyclohexen-1-yl]oxyacetate
CID 123362159
(1-Methylcyclopentyl) 2-[5-methyl-3-(2,2,5,5-tetramethylheptan-3-yl)cyclohexen-1-yl]oxyacetate
CID 123628017
2-Cyclopentylpropan-2-yl 2-[4-(2,2,5,5-tetramethylhexan-3-yl)cyclohexen-1-yl]oxyacetate
CID 123656040
Tert-butyl 2-[6-(2,2,5,5-tetramethylheptan-3-yl)cyclohexa-1,3-dien-1-yl]oxyacetate
CID 123677804
(1-Ethylcyclohexyl) 2-[4-(2,2,5,5-tetramethylheptan-3-yl)cyclohexa-1,3-dien-1-yl]oxyacetate
CID 123721588
(1-Methylcyclopentyl) 2-[5-(2,2,5,5-tetramethylheptan-3-yl)cyclohexa-2,4-dien-1-yl]oxyacetate
CID 123732171
Tert-butyl 2-[2-methyl-4-(2,2,5,5-tetramethylheptan-3-yl)cyclohexa-1,3-dien-1-yl]oxyacetate
CID 123871429
[(Z)-3-methylhept-4-en-2-yl] 2-(6-tert-butyl-5-ethyl-8-methylnonan-2-yl)oxyacetate
CID 144156623
(1-Methylcyclopentyl) 2-[5-(3,3-dimethylbutan-2-yl)cyclohexa-2,4-dien-1-yl]oxyacetate
CID 144703705

Frequently Asked Questions

What is the IUPAC name of (1-methylcyclopentyl) 2-[3-(2,2,5,5-tetramethylheptan-3-yl)cyclohepta-3,5-dien-1-yl]oxyacetate?
The IUPAC name of (1-methylcyclopentyl) 2-[3-(2,2,5,5-tetramethylheptan-3-yl)cyclohepta-3,5-dien-1-yl]oxyacetate (CID 123695542) is (1-methylcyclopentyl) 2-[3-(2,2,5,5-tetramethylheptan-3-yl)cyclohepta-3,5-dien-1-yl]oxyacetate.
What is the SMILES notation for (1-methylcyclopentyl) 2-[3-(2,2,5,5-tetramethylheptan-3-yl)cyclohepta-3,5-dien-1-yl]oxyacetate?
The canonical SMILES for (1-methylcyclopentyl) 2-[3-(2,2,5,5-tetramethylheptan-3-yl)cyclohepta-3,5-dien-1-yl]oxyacetate is CCC(C)(C)CC(C1=CC=CCC(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)cyclohepta-3,5-dien-1-yl]oxyacetate?
The InChIKey is VZQFKCJOGHTRSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44O3/c1-8-25(5,6)18-22(24(2,3)4)20-13-9-10-14-21(17-20)28-19-23(27)29-26(7)15-11-12-16-26/h9-10,13,21-22H,8,11-12,14-19H2,1-7H3.
What are the key properties of (1-methylcyclopentyl) 2-[3-(2,2,5,5-tetramethylheptan-3-yl)cyclohepta-3,5-dien-1-yl]oxyacetate?
(1-methylcyclopentyl) 2-[3-(2,2,5,5-tetramethylheptan-3-yl)cyclohepta-3,5-dien-1-yl]oxyacetate has a molecular weight of 404.64 g/mol, XLogP of 7.01, 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)cyclohepta-3,5-dien-1-yl]oxyacetate is sourced from PubChem (CID 123695542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).