trans-tert-butyl (1R,3S)-3-(3-butoxy-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate

C17H28O4 — CID 57264355

IUPACtrans-tert-butyl (1R,3S)-3-(3-butoxy-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCCCCOC(=O)C=C[C@H]1[C@@H](C(=O)OC(C)(C)C)C1(C)C
InChIInChI=1S/C17H28O4/c1-7-8-11-20-13(18)10-9-12-14(17(12,5)6)15(19)21-16(2,3)4/h9-10,12,14H,7-8,11H2,1-6H3/t12-,14-/m0/s1
InChIKeyOLLYPZZMEBJUIO-JSGCOSHPSA-N
MW296.41 g/mol
LogP3.50
Rot. Bonds6

About trans-tert-butyl (1R,3S)-3-(3-butoxy-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate

trans-tert-butyl (1R,3S)-3-(3-butoxy-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 57264355) has the molecular formula C17H28O4 and a molecular weight of 296.41 g/mol. Its IUPAC name is trans-tert-butyl (1R,3S)-3-(3-butoxy-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-tert-butyl (1R,3S)-3-(3-butoxy-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID57264355
Molecular FormulaC17H28O4
Molecular Weight296.41 g/mol
Exact Mass296.20
IUPAC Nametrans-tert-butyl (1R,3S)-3-(3-butoxy-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCCCCOC(=O)C=C[C@H]1[C@@H](C(=O)OC(C)(C)C)C1(C)C
InChIInChI=1S/C17H28O4/c1-7-8-11-20-13(18)10-9-12-14(17(12,5)6)15(19)21-16(2,3)4/h9-10,12,14H,7-8,11H2,1-6H3/t12-,14-/m0/s1
InChIKeyOLLYPZZMEBJUIO-JSGCOSHPSA-N
XLogP3.50
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze trans-tert-butyl (1R,3S)-3-(3-butoxy-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate with MolForge

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Related Compounds

tert-butyl 2,2-dimethyl-3-[(E)-prop-1-enyl]cyclopropane-1-carboxylate
CID 11521335
butyl 3-formyl-2,2-dimethylcyclopropane-1-carboxylate
CID 23073779
tert-butyl 2,2-dimethyl-3-[(E)-4-oxobut-1-enyl]cyclopropane-1-carboxylate
CID 87195750
CID 57489595
CID 57489595
(1R)-3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 67527424
3-[(Z)-3-(2-fluoroethoxy)-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 86743535
2,2-dimethyl-3-[(Z)-3-oxo-3-(3,3,3-trifluoropropoxy)prop-1-enyl]cyclopropane-1-carboxylic acid
CID 70489828
butane;dibutyl (Z)-but-2-enedioate;λ2-stannane
CID 173106858
butyl 5,5-dimethyl-4-oxohex-2-enoate
CID 76540398
1-O-butyl 4-O-tert-butyl cyclohexane-1,4-dicarboxylate
CID 66984653
3-(3-ethoxy-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid;hydrochloride
CID 70304838
2-(3-butoxy-3-oxoprop-1-enyl)cyclopropane-1-carboxylic acid
CID 54406379

Frequently Asked Questions

What is the IUPAC name of trans-tert-butyl (1R,3S)-3-(3-butoxy-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of trans-tert-butyl (1R,3S)-3-(3-butoxy-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate (CID 57264355) is trans-tert-butyl (1R,3S)-3-(3-butoxy-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for trans-tert-butyl (1R,3S)-3-(3-butoxy-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for trans-tert-butyl (1R,3S)-3-(3-butoxy-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate is CCCCOC(=O)C=C[C@H]1[C@@H](C(=O)OC(C)(C)C)C1(C)C.
What is the InChIKey of trans-tert-butyl (1R,3S)-3-(3-butoxy-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is OLLYPZZMEBJUIO-JSGCOSHPSA-N. The full InChI is InChI=1S/C17H28O4/c1-7-8-11-20-13(18)10-9-12-14(17(12,5)6)15(19)21-16(2,3)4/h9-10,12,14H,7-8,11H2,1-6H3/t12-,14-/m0/s1.
What are the key properties of trans-tert-butyl (1R,3S)-3-(3-butoxy-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate?
trans-tert-butyl (1R,3S)-3-(3-butoxy-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 296.41 g/mol, XLogP of 3.50, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-tert-butyl (1R,3S)-3-(3-butoxy-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 57264355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).