trans-methyl (1S,3S)-2,2,3-trimethyl-3-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]cyclopentane-1-carboxylate

C17H28O4 — CID 59920160

IUPACtrans-methyl (1S,3S)-2,2,3-trimethyl-3-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]cyclopentane-1-carboxylate
SMILESCOC(=O)[C@H]1CC[C@@](C)(/C=C/C(=O)OC(C)(C)C)C1(C)C
InChIInChI=1S/C17H28O4/c1-15(2,3)21-13(18)9-11-17(6)10-8-12(14(19)20-7)16(17,4)5/h9,11-12H,8,10H2,1-7H3/b11-9+/t12-,17+/m1/s1
InChIKeyUIUUBFFKTNHLTI-AFUDNCBHSA-N
MW296.41 g/mol
LogP3.50
Rot. Bonds3

About trans-methyl (1S,3S)-2,2,3-trimethyl-3-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]cyclopentane-1-carboxylate

trans-methyl (1S,3S)-2,2,3-trimethyl-3-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]cyclopentane-1-carboxylate (PubChem CID 59920160) has the molecular formula C17H28O4 and a molecular weight of 296.41 g/mol. Its IUPAC name is trans-methyl (1S,3S)-2,2,3-trimethyl-3-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]cyclopentane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1S,3S)-2,2,3-trimethyl-3-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]cyclopentane-1-carboxylate
PubChem CID59920160
Molecular FormulaC17H28O4
Molecular Weight296.41 g/mol
Exact Mass296.20
IUPAC Nametrans-methyl (1S,3S)-2,2,3-trimethyl-3-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]cyclopentane-1-carboxylate
SMILESCOC(=O)[C@H]1CC[C@@](C)(/C=C/C(=O)OC(C)(C)C)C1(C)C
InChIInChI=1S/C17H28O4/c1-15(2,3)21-13(18)9-11-17(6)10-8-12(14(19)20-7)16(17,4)5/h9,11-12H,8,10H2,1-7H3/b11-9+/t12-,17+/m1/s1
InChIKeyUIUUBFFKTNHLTI-AFUDNCBHSA-N
XLogP3.50
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trans-methyl (1S,3S)-2,2,3-trimethyl-3-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]cyclopentane-1-carboxylate?
The IUPAC name of trans-methyl (1S,3S)-2,2,3-trimethyl-3-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]cyclopentane-1-carboxylate (CID 59920160) is trans-methyl (1S,3S)-2,2,3-trimethyl-3-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]cyclopentane-1-carboxylate.
What is the SMILES notation for trans-methyl (1S,3S)-2,2,3-trimethyl-3-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]cyclopentane-1-carboxylate?
The canonical SMILES for trans-methyl (1S,3S)-2,2,3-trimethyl-3-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]cyclopentane-1-carboxylate is COC(=O)[C@H]1CC[C@@](C)(/C=C/C(=O)OC(C)(C)C)C1(C)C.
What is the InChIKey of trans-methyl (1S,3S)-2,2,3-trimethyl-3-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]cyclopentane-1-carboxylate?
The InChIKey is UIUUBFFKTNHLTI-AFUDNCBHSA-N. The full InChI is InChI=1S/C17H28O4/c1-15(2,3)21-13(18)9-11-17(6)10-8-12(14(19)20-7)16(17,4)5/h9,11-12H,8,10H2,1-7H3/b11-9+/t12-,17+/m1/s1.
What are the key properties of trans-methyl (1S,3S)-2,2,3-trimethyl-3-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]cyclopentane-1-carboxylate?
trans-methyl (1S,3S)-2,2,3-trimethyl-3-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]cyclopentane-1-carboxylate has a molecular weight of 296.41 g/mol, XLogP of 3.50, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (1S,3S)-2,2,3-trimethyl-3-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]cyclopentane-1-carboxylate is sourced from PubChem (CID 59920160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).