tert-butyl 2-[4-formyl-2-(2,3,3-trimethylbutan-2-yloxy)cyclopentyl]acetate

C19H34O4 — CID 90899241

IUPACtert-butyl 2-[4-formyl-2-(2,3,3-trimethylbutan-2-yloxy)cyclopentyl]acetate
SMILESCC(C)(C)OC(=O)CC1CC(C=O)CC1OC(C)(C)C(C)(C)C
InChIInChI=1S/C19H34O4/c1-17(2,3)19(7,8)22-15-10-13(12-20)9-14(15)11-16(21)23-18(4,5)6/h12-15H,9-11H2,1-8H3
InChIKeyHPYTVMOQGKWJHI-UHFFFAOYSA-N
MW326.48 g/mol
LogP4.15
Rot. Bonds5

About tert-butyl 2-[4-formyl-2-(2,3,3-trimethylbutan-2-yloxy)cyclopentyl]acetate

tert-butyl 2-[4-formyl-2-(2,3,3-trimethylbutan-2-yloxy)cyclopentyl]acetate (PubChem CID 90899241) has the molecular formula C19H34O4 and a molecular weight of 326.48 g/mol. Its IUPAC name is tert-butyl 2-[4-formyl-2-(2,3,3-trimethylbutan-2-yloxy)cyclopentyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4-formyl-2-(2,3,3-trimethylbutan-2-yloxy)cyclopentyl]acetate
PubChem CID90899241
Molecular FormulaC19H34O4
Molecular Weight326.48 g/mol
Exact Mass326.25
IUPAC Nametert-butyl 2-[4-formyl-2-(2,3,3-trimethylbutan-2-yloxy)cyclopentyl]acetate
SMILESCC(C)(C)OC(=O)CC1CC(C=O)CC1OC(C)(C)C(C)(C)C
InChIInChI=1S/C19H34O4/c1-17(2,3)19(7,8)22-15-10-13(12-20)9-14(15)11-16(21)23-18(4,5)6/h12-15H,9-11H2,1-8H3
InChIKeyHPYTVMOQGKWJHI-UHFFFAOYSA-N
XLogP4.15
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.48
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

Methyl 7-(2-acetyloxy-5-formylcyclopentyl)heptanoate
CID 21319559
methyl 7-[(1R,2S,5S)-2-acetyloxy-5-formylcyclopentyl]heptanoate
CID 57211738
tert-butyl 2-[(1S,2S,4S)-2-[tert-butyl(dimethyl)silyl]oxy-4-formylcyclopentyl]acetate
CID 58520761
methyl 7-[(2S)-2-acetyloxy-5-formylcyclopentyl]heptanoate
CID 58696574
methyl 7-[(5S)-2-acetyloxy-5-formylcyclopentyl]heptanoate
CID 58749581
methyl 7-[(1R,2S,3R,5S)-5-acetyloxy-2-formyl-3-methylcyclopentyl]heptanoate
CID 59444803
Tert-butyl 2-[2-[tert-butyl(dimethyl)silyl]oxy-4-formylcyclopentyl]acetate
CID 76811169
methyl 7-[(1R,2S,5R)-2-acetyloxy-5-formylcyclopentyl]heptanoate
CID 88781375
Tert-butyl 2-[2-[tert-butyl(dimethyl)-lambda4-sulfanyl]oxy-4-formylcyclopentyl]acetate
CID 91076623
1-O-tert-butyl 6-O-(2,4-dimethylcyclopentyl) 5-(2,2-dimethylpropyl)-2,4,4-trimethyl-2-propan-2-ylhexanedioate
CID 137548197
trans-(2-methyl-4-propan-2-yloxybutan-2-yl) (1S,3R)-3-formyl-2,2,3-trimethylcyclopentane-1-carboxylate
CID 166963978
methyl 2-[(1R,2S,3S)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-2-(2-oxoethyl)cyclopentyl]acetate
CID 10468362

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-formyl-2-(2,3,3-trimethylbutan-2-yloxy)cyclopentyl]acetate?
The IUPAC name of tert-butyl 2-[4-formyl-2-(2,3,3-trimethylbutan-2-yloxy)cyclopentyl]acetate (CID 90899241) is tert-butyl 2-[4-formyl-2-(2,3,3-trimethylbutan-2-yloxy)cyclopentyl]acetate.
What is the SMILES notation for tert-butyl 2-[4-formyl-2-(2,3,3-trimethylbutan-2-yloxy)cyclopentyl]acetate?
The canonical SMILES for tert-butyl 2-[4-formyl-2-(2,3,3-trimethylbutan-2-yloxy)cyclopentyl]acetate is CC(C)(C)OC(=O)CC1CC(C=O)CC1OC(C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl 2-[4-formyl-2-(2,3,3-trimethylbutan-2-yloxy)cyclopentyl]acetate?
The InChIKey is HPYTVMOQGKWJHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34O4/c1-17(2,3)19(7,8)22-15-10-13(12-20)9-14(15)11-16(21)23-18(4,5)6/h12-15H,9-11H2,1-8H3.
What are the key properties of tert-butyl 2-[4-formyl-2-(2,3,3-trimethylbutan-2-yloxy)cyclopentyl]acetate?
tert-butyl 2-[4-formyl-2-(2,3,3-trimethylbutan-2-yloxy)cyclopentyl]acetate has a molecular weight of 326.48 g/mol, XLogP of 4.15, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-formyl-2-(2,3,3-trimethylbutan-2-yloxy)cyclopentyl]acetate is sourced from PubChem (CID 90899241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).