trans-2-O-tert-butyl 1-O-ethyl (1S,2S)-4-methylidenecyclohexane-1,2-dicarboxylate

C15H24O4 — CID 59305102

IUPACtrans-2-O-tert-butyl 1-O-ethyl (1S,2S)-4-methylidenecyclohexane-1,2-dicarboxylate
SMILESC=C1CC[C@H](C(=O)OCC)[C@@H](C(=O)OC(C)(C)C)C1
InChIInChI=1S/C15H24O4/c1-6-18-13(16)11-8-7-10(2)9-12(11)14(17)19-15(3,4)5/h11-12H,2,6-9H2,1,3-5H3/t11-,12-/m0/s1
InChIKeyLKGBVMOKKVEJOA-RYUDHWBXSA-N
MW268.35 g/mol
LogP2.86
Rot. Bonds3

About trans-2-O-tert-butyl 1-O-ethyl (1S,2S)-4-methylidenecyclohexane-1,2-dicarboxylate

trans-2-O-tert-butyl 1-O-ethyl (1S,2S)-4-methylidenecyclohexane-1,2-dicarboxylate (PubChem CID 59305102) has the molecular formula C15H24O4 and a molecular weight of 268.35 g/mol. Its IUPAC name is trans-2-O-tert-butyl 1-O-ethyl (1S,2S)-4-methylidenecyclohexane-1,2-dicarboxylate.

Molecular Properties

Compound Nametrans-2-O-tert-butyl 1-O-ethyl (1S,2S)-4-methylidenecyclohexane-1,2-dicarboxylate
PubChem CID59305102
Molecular FormulaC15H24O4
Molecular Weight268.35 g/mol
Exact Mass268.17
IUPAC Nametrans-2-O-tert-butyl 1-O-ethyl (1S,2S)-4-methylidenecyclohexane-1,2-dicarboxylate
SMILESC=C1CC[C@H](C(=O)OCC)[C@@H](C(=O)OC(C)(C)C)C1
InChIInChI=1S/C15H24O4/c1-6-18-13(16)11-8-7-10(2)9-12(11)14(17)19-15(3,4)5/h11-12H,2,6-9H2,1,3-5H3/t11-,12-/m0/s1
InChIKeyLKGBVMOKKVEJOA-RYUDHWBXSA-N
XLogP2.86
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trans-2-O-tert-butyl 1-O-ethyl (1S,2S)-4-methylidenecyclohexane-1,2-dicarboxylate?
The IUPAC name of trans-2-O-tert-butyl 1-O-ethyl (1S,2S)-4-methylidenecyclohexane-1,2-dicarboxylate (CID 59305102) is trans-2-O-tert-butyl 1-O-ethyl (1S,2S)-4-methylidenecyclohexane-1,2-dicarboxylate.
What is the SMILES notation for trans-2-O-tert-butyl 1-O-ethyl (1S,2S)-4-methylidenecyclohexane-1,2-dicarboxylate?
The canonical SMILES for trans-2-O-tert-butyl 1-O-ethyl (1S,2S)-4-methylidenecyclohexane-1,2-dicarboxylate is C=C1CC[C@H](C(=O)OCC)[C@@H](C(=O)OC(C)(C)C)C1.
What is the InChIKey of trans-2-O-tert-butyl 1-O-ethyl (1S,2S)-4-methylidenecyclohexane-1,2-dicarboxylate?
The InChIKey is LKGBVMOKKVEJOA-RYUDHWBXSA-N. The full InChI is InChI=1S/C15H24O4/c1-6-18-13(16)11-8-7-10(2)9-12(11)14(17)19-15(3,4)5/h11-12H,2,6-9H2,1,3-5H3/t11-,12-/m0/s1.
What are the key properties of trans-2-O-tert-butyl 1-O-ethyl (1S,2S)-4-methylidenecyclohexane-1,2-dicarboxylate?
trans-2-O-tert-butyl 1-O-ethyl (1S,2S)-4-methylidenecyclohexane-1,2-dicarboxylate has a molecular weight of 268.35 g/mol, XLogP of 2.86, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-2-O-tert-butyl 1-O-ethyl (1S,2S)-4-methylidenecyclohexane-1,2-dicarboxylate is sourced from PubChem (CID 59305102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).