trans-(2-methyl-4-propan-2-yloxybutan-2-yl) (1S,3R)-3-formyl-2,2,3-trimethylcyclopentane-1-carboxylate

C18H32O4 — CID 166963978

IUPACtrans-(2-methyl-4-propan-2-yloxybutan-2-yl) (1S,3R)-3-formyl-2,2,3-trimethylcyclopentane-1-carboxylate
SMILESCC(C)OCCC(C)(C)OC(=O)[C@H]1CC[C@@](C)(C=O)C1(C)C
InChIInChI=1S/C18H32O4/c1-13(2)21-11-10-16(3,4)22-15(20)14-8-9-18(7,12-19)17(14,5)6/h12-14H,8-11H2,1-7H3/t14-,18+/m1/s1
InChIKeyGREBWHRIYDDGKR-KDOFPFPSSA-N
MW312.45 g/mol
LogP3.76
Rot. Bonds7

About trans-(2-methyl-4-propan-2-yloxybutan-2-yl) (1S,3R)-3-formyl-2,2,3-trimethylcyclopentane-1-carboxylate

trans-(2-methyl-4-propan-2-yloxybutan-2-yl) (1S,3R)-3-formyl-2,2,3-trimethylcyclopentane-1-carboxylate (PubChem CID 166963978) has the molecular formula C18H32O4 and a molecular weight of 312.45 g/mol. Its IUPAC name is trans-(2-methyl-4-propan-2-yloxybutan-2-yl) (1S,3R)-3-formyl-2,2,3-trimethylcyclopentane-1-carboxylate.

Molecular Properties

Compound Nametrans-(2-methyl-4-propan-2-yloxybutan-2-yl) (1S,3R)-3-formyl-2,2,3-trimethylcyclopentane-1-carboxylate
PubChem CID166963978
Molecular FormulaC18H32O4
Molecular Weight312.45 g/mol
Exact Mass312.23
IUPAC Nametrans-(2-methyl-4-propan-2-yloxybutan-2-yl) (1S,3R)-3-formyl-2,2,3-trimethylcyclopentane-1-carboxylate
SMILESCC(C)OCCC(C)(C)OC(=O)[C@H]1CC[C@@](C)(C=O)C1(C)C
InChIInChI=1S/C18H32O4/c1-13(2)21-11-10-16(3,4)22-15(20)14-8-9-18(7,12-19)17(14,5)6/h12-14H,8-11H2,1-7H3/t14-,18+/m1/s1
InChIKeyGREBWHRIYDDGKR-KDOFPFPSSA-N
XLogP3.76
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.45
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trans-(2-methyl-4-propan-2-yloxybutan-2-yl) (1S,3R)-3-formyl-2,2,3-trimethylcyclopentane-1-carboxylate?
The IUPAC name of trans-(2-methyl-4-propan-2-yloxybutan-2-yl) (1S,3R)-3-formyl-2,2,3-trimethylcyclopentane-1-carboxylate (CID 166963978) is trans-(2-methyl-4-propan-2-yloxybutan-2-yl) (1S,3R)-3-formyl-2,2,3-trimethylcyclopentane-1-carboxylate.
What is the SMILES notation for trans-(2-methyl-4-propan-2-yloxybutan-2-yl) (1S,3R)-3-formyl-2,2,3-trimethylcyclopentane-1-carboxylate?
The canonical SMILES for trans-(2-methyl-4-propan-2-yloxybutan-2-yl) (1S,3R)-3-formyl-2,2,3-trimethylcyclopentane-1-carboxylate is CC(C)OCCC(C)(C)OC(=O)[C@H]1CC[C@@](C)(C=O)C1(C)C.
What is the InChIKey of trans-(2-methyl-4-propan-2-yloxybutan-2-yl) (1S,3R)-3-formyl-2,2,3-trimethylcyclopentane-1-carboxylate?
The InChIKey is GREBWHRIYDDGKR-KDOFPFPSSA-N. The full InChI is InChI=1S/C18H32O4/c1-13(2)21-11-10-16(3,4)22-15(20)14-8-9-18(7,12-19)17(14,5)6/h12-14H,8-11H2,1-7H3/t14-,18+/m1/s1.
What are the key properties of trans-(2-methyl-4-propan-2-yloxybutan-2-yl) (1S,3R)-3-formyl-2,2,3-trimethylcyclopentane-1-carboxylate?
trans-(2-methyl-4-propan-2-yloxybutan-2-yl) (1S,3R)-3-formyl-2,2,3-trimethylcyclopentane-1-carboxylate has a molecular weight of 312.45 g/mol, XLogP of 3.76, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2-methyl-4-propan-2-yloxybutan-2-yl) (1S,3R)-3-formyl-2,2,3-trimethylcyclopentane-1-carboxylate is sourced from PubChem (CID 166963978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).