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(1-methylcyclopentyl) 2-[5-(3,3-dimethylbutan-2-yl)cyclohexa-2,4-dien-1-yl]oxyacetate

C20H32O3 — CID 144703705

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC(1-methylcyclopentyl) 2-[5-(3,3-dimethylbutan-2-yl)cyclohexa-2,4-dien-1-yl]oxyacetate
SMILESCC(C1=CC=CC(OCC(=O)OC2(C)CCCC2)C1)C(C)(C)C
InChIInChI=1S/C20H32O3/c1-15(19(2,3)4)16-9-8-10-17(13-16)22-14-18(21)23-20(5)11-6-7-12-20/h8-10,15,17H,6-7,11-14H2,1-5H3
InChIKeyFVHZOGPLZCFFGT-UHFFFAOYSA-N
MW320.47 g/mol
LogP4.82
Rot. Bonds5

About (1-methylcyclopentyl) 2-[5-(3,3-dimethylbutan-2-yl)cyclohexa-2,4-dien-1-yl]oxyacetate

(1-methylcyclopentyl) 2-[5-(3,3-dimethylbutan-2-yl)cyclohexa-2,4-dien-1-yl]oxyacetate (PubChem CID 144703705) has the molecular formula C20H32O3 and a molecular weight of 320.47 g/mol. Its IUPAC name is (1-methylcyclopentyl) 2-[5-(3,3-dimethylbutan-2-yl)cyclohexa-2,4-dien-1-yl]oxyacetate.

Molecular Properties

Compound Name(1-methylcyclopentyl) 2-[5-(3,3-dimethylbutan-2-yl)cyclohexa-2,4-dien-1-yl]oxyacetate
PubChem CID144703705
Molecular FormulaC20H32O3
Molecular Weight320.47 g/mol
Exact Mass320.24
IUPAC Name(1-methylcyclopentyl) 2-[5-(3,3-dimethylbutan-2-yl)cyclohexa-2,4-dien-1-yl]oxyacetate
SMILESCC(C1=CC=CC(OCC(=O)OC2(C)CCCC2)C1)C(C)(C)C
InChIInChI=1S/C20H32O3/c1-15(19(2,3)4)16-9-8-10-17(13-16)22-14-18(21)23-20(5)11-6-7-12-20/h8-10,15,17H,6-7,11-14H2,1-5H3
InChIKeyFVHZOGPLZCFFGT-UHFFFAOYSA-N
XLogP4.82
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.47
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1-methylcyclopentyl) 2-[5-(3,3-dimethylbutan-2-yl)cyclohexa-2,4-dien-1-yl]oxyacetate?
The IUPAC name of (1-methylcyclopentyl) 2-[5-(3,3-dimethylbutan-2-yl)cyclohexa-2,4-dien-1-yl]oxyacetate (CID 144703705) is (1-methylcyclopentyl) 2-[5-(3,3-dimethylbutan-2-yl)cyclohexa-2,4-dien-1-yl]oxyacetate.
What is the SMILES notation for (1-methylcyclopentyl) 2-[5-(3,3-dimethylbutan-2-yl)cyclohexa-2,4-dien-1-yl]oxyacetate?
The canonical SMILES for (1-methylcyclopentyl) 2-[5-(3,3-dimethylbutan-2-yl)cyclohexa-2,4-dien-1-yl]oxyacetate is CC(C1=CC=CC(OCC(=O)OC2(C)CCCC2)C1)C(C)(C)C.
What is the InChIKey of (1-methylcyclopentyl) 2-[5-(3,3-dimethylbutan-2-yl)cyclohexa-2,4-dien-1-yl]oxyacetate?
The InChIKey is FVHZOGPLZCFFGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O3/c1-15(19(2,3)4)16-9-8-10-17(13-16)22-14-18(21)23-20(5)11-6-7-12-20/h8-10,15,17H,6-7,11-14H2,1-5H3.
What are the key properties of (1-methylcyclopentyl) 2-[5-(3,3-dimethylbutan-2-yl)cyclohexa-2,4-dien-1-yl]oxyacetate?
(1-methylcyclopentyl) 2-[5-(3,3-dimethylbutan-2-yl)cyclohexa-2,4-dien-1-yl]oxyacetate has a molecular weight of 320.47 g/mol, XLogP of 4.82, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylcyclopentyl) 2-[5-(3,3-dimethylbutan-2-yl)cyclohexa-2,4-dien-1-yl]oxyacetate is sourced from PubChem (CID 144703705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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