trans-[(5E)-4-methylhepta-1,5-dien-4-yl] (1R,3R)-3-(3-ethoxy-2-fluoro-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate

C19H27FO4 — CID 70467033

IUPACtrans-[(5E)-4-methylhepta-1,5-dien-4-yl] (1R,3R)-3-(3-ethoxy-2-fluoro-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESC=CCC(C)(/C=C/C)OC(=O)[C@@H]1[C@H](C=C(F)C(=O)OCC)C1(C)C
InChIInChI=1S/C19H27FO4/c1-7-10-19(6,11-8-2)24-17(22)15-13(18(15,4)5)12-14(20)16(21)23-9-3/h7-8,11-13,15H,1,9-10H2,2-6H3/b11-8+,14-12?/t13-,15-,19?/m0/s1
InChIKeyCKELAWISIHEWDI-JBQBSXODSA-N
MW338.42 g/mol
LogP4.13
Rot. Bonds8

About trans-[(5E)-4-methylhepta-1,5-dien-4-yl] (1R,3R)-3-(3-ethoxy-2-fluoro-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate

trans-[(5E)-4-methylhepta-1,5-dien-4-yl] (1R,3R)-3-(3-ethoxy-2-fluoro-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 70467033) has the molecular formula C19H27FO4 and a molecular weight of 338.42 g/mol. Its IUPAC name is trans-[(5E)-4-methylhepta-1,5-dien-4-yl] (1R,3R)-3-(3-ethoxy-2-fluoro-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-[(5E)-4-methylhepta-1,5-dien-4-yl] (1R,3R)-3-(3-ethoxy-2-fluoro-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID70467033
Molecular FormulaC19H27FO4
Molecular Weight338.42 g/mol
Exact Mass338.19
IUPAC Nametrans-[(5E)-4-methylhepta-1,5-dien-4-yl] (1R,3R)-3-(3-ethoxy-2-fluoro-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESC=CCC(C)(/C=C/C)OC(=O)[C@@H]1[C@H](C=C(F)C(=O)OCC)C1(C)C
InChIInChI=1S/C19H27FO4/c1-7-10-19(6,11-8-2)24-17(22)15-13(18(15,4)5)12-14(20)16(21)23-9-3/h7-8,11-13,15H,1,9-10H2,2-6H3/b11-8+,14-12?/t13-,15-,19?/m0/s1
InChIKeyCKELAWISIHEWDI-JBQBSXODSA-N
XLogP4.13
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.42
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trans-[(5E)-4-methylhepta-1,5-dien-4-yl] (1R,3R)-3-(3-ethoxy-2-fluoro-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of trans-[(5E)-4-methylhepta-1,5-dien-4-yl] (1R,3R)-3-(3-ethoxy-2-fluoro-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate (CID 70467033) is trans-[(5E)-4-methylhepta-1,5-dien-4-yl] (1R,3R)-3-(3-ethoxy-2-fluoro-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for trans-[(5E)-4-methylhepta-1,5-dien-4-yl] (1R,3R)-3-(3-ethoxy-2-fluoro-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for trans-[(5E)-4-methylhepta-1,5-dien-4-yl] (1R,3R)-3-(3-ethoxy-2-fluoro-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate is C=CCC(C)(/C=C/C)OC(=O)[C@@H]1[C@H](C=C(F)C(=O)OCC)C1(C)C.
What is the InChIKey of trans-[(5E)-4-methylhepta-1,5-dien-4-yl] (1R,3R)-3-(3-ethoxy-2-fluoro-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is CKELAWISIHEWDI-JBQBSXODSA-N. The full InChI is InChI=1S/C19H27FO4/c1-7-10-19(6,11-8-2)24-17(22)15-13(18(15,4)5)12-14(20)16(21)23-9-3/h7-8,11-13,15H,1,9-10H2,2-6H3/b11-8+,14-12?/t13-,15-,19?/m0/s1.
What are the key properties of trans-[(5E)-4-methylhepta-1,5-dien-4-yl] (1R,3R)-3-(3-ethoxy-2-fluoro-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate?
trans-[(5E)-4-methylhepta-1,5-dien-4-yl] (1R,3R)-3-(3-ethoxy-2-fluoro-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 338.42 g/mol, XLogP of 4.13, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-[(5E)-4-methylhepta-1,5-dien-4-yl] (1R,3R)-3-(3-ethoxy-2-fluoro-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 70467033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).