methyl 2-[9-[(E)-4,4,4-trifluorobut-2-enyl]-1,4-dioxaspiro[4.4]nonan-8-yl]acetate

C14H19F3O4 — CID 101133852

IUPACmethyl 2-[9-[(E)-4,4,4-trifluorobut-2-enyl]-1,4-dioxaspiro[4.4]nonan-8-yl]acetate
SMILESCOC(=O)CC1CCC2(OCCO2)C1C/C=C/C(F)(F)F
InChIInChI=1S/C14H19F3O4/c1-19-12(18)9-10-4-6-13(20-7-8-21-13)11(10)3-2-5-14(15,16)17/h2,5,10-11H,3-4,6-9H2,1H3/b5-2+
InChIKeyZYCZHWOJTAIKHN-GORDUTHDSA-N
MW308.30 g/mol
LogP2.83
Rot. Bonds4

About methyl 2-[9-[(E)-4,4,4-trifluorobut-2-enyl]-1,4-dioxaspiro[4.4]nonan-8-yl]acetate

methyl 2-[9-[(E)-4,4,4-trifluorobut-2-enyl]-1,4-dioxaspiro[4.4]nonan-8-yl]acetate (PubChem CID 101133852) has the molecular formula C14H19F3O4 and a molecular weight of 308.30 g/mol. Its IUPAC name is methyl 2-[9-[(E)-4,4,4-trifluorobut-2-enyl]-1,4-dioxaspiro[4.4]nonan-8-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[9-[(E)-4,4,4-trifluorobut-2-enyl]-1,4-dioxaspiro[4.4]nonan-8-yl]acetate
PubChem CID101133852
Molecular FormulaC14H19F3O4
Molecular Weight308.30 g/mol
Exact Mass308.12
IUPAC Namemethyl 2-[9-[(E)-4,4,4-trifluorobut-2-enyl]-1,4-dioxaspiro[4.4]nonan-8-yl]acetate
SMILESCOC(=O)CC1CCC2(OCCO2)C1C/C=C/C(F)(F)F
InChIInChI=1S/C14H19F3O4/c1-19-12(18)9-10-4-6-13(20-7-8-21-13)11(10)3-2-5-14(15,16)17/h2,5,10-11H,3-4,6-9H2,1H3/b5-2+
InChIKeyZYCZHWOJTAIKHN-GORDUTHDSA-N
XLogP2.83
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.30
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2-[9-[(E)-4,4,4-trifluorobut-2-enyl]-1,4-dioxaspiro[4.4]nonan-8-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (Z)-8-[(1R,2R,3R)-2-[2-[2-(1,1-difluoropentyl)-1,3-dioxolan-2-yl]ethyl]-3-hydroxycyclopentyl]oct-6-enoate
CID 68018732
methyl (Z)-8-[(2R,3R)-2-[2-[2-(1,1-difluoropentyl)-1,3-dioxolan-2-yl]ethyl]-3-hydroxycyclopentyl]oct-6-enoate
CID 71056946
methyl 2-[(8R,9R)-9-[(Z)-pent-2-enyl]-1,4-dioxaspiro[4.4]nonan-8-yl]acetate
CID 10801860
methyl 2-[(8R,9R)-9-prop-2-enyl-1,4-dioxaspiro[4.4]nonan-8-yl]acetate
CID 10681510
methyl (E)-5-[(8R,9R)-8-(2-methoxy-2-oxoethyl)-1,4-dioxaspiro[4.4]nonan-9-yl]pent-3-enoate
CID 11120530
methyl 2-[(8R,9R)-9-[(2E)-penta-2,4-dienyl]-1,4-dioxaspiro[4.4]nonan-8-yl]acetate
CID 101369012
methyl 2-[(8R,9R)-9-[(2E,4E)-6-oxohepta-2,4-dienyl]-1,4-dioxaspiro[4.4]nonan-8-yl]acetate
CID 101369015
methyl 2-[(8R,9R)-9-[(E)-4-oxopent-2-enyl]-1,4-dioxaspiro[4.4]nonan-8-yl]acetate
CID 101369017
methyl 2-[(8R,9R)-9-[(2E)-3-methylpenta-2,4-dienyl]-1,4-dioxaspiro[4.4]nonan-8-yl]acetate
CID 101369022
methyl 2-[(8R,9R)-9-[(2E,4E)-3-methyl-6-oxohepta-2,4-dienyl]-1,4-dioxaspiro[4.4]nonan-8-yl]acetate
CID 101369023
methyl (Z)-5-[(8R,9R)-8-(2-methoxy-2-oxoethyl)-1,4-dioxaspiro[4.4]nonan-9-yl]pent-3-enoate
CID 134898412
methyl 2-[(8R,9R)-9-[(E)-5,5-dimethylhex-2-enyl]-1,4-dioxaspiro[4.4]nonan-8-yl]acetate
CID 134983430

Frequently Asked Questions

What is the IUPAC name of methyl 2-[9-[(E)-4,4,4-trifluorobut-2-enyl]-1,4-dioxaspiro[4.4]nonan-8-yl]acetate?
The IUPAC name of methyl 2-[9-[(E)-4,4,4-trifluorobut-2-enyl]-1,4-dioxaspiro[4.4]nonan-8-yl]acetate (CID 101133852) is methyl 2-[9-[(E)-4,4,4-trifluorobut-2-enyl]-1,4-dioxaspiro[4.4]nonan-8-yl]acetate.
What is the SMILES notation for methyl 2-[9-[(E)-4,4,4-trifluorobut-2-enyl]-1,4-dioxaspiro[4.4]nonan-8-yl]acetate?
The canonical SMILES for methyl 2-[9-[(E)-4,4,4-trifluorobut-2-enyl]-1,4-dioxaspiro[4.4]nonan-8-yl]acetate is COC(=O)CC1CCC2(OCCO2)C1C/C=C/C(F)(F)F.
What is the InChIKey of methyl 2-[9-[(E)-4,4,4-trifluorobut-2-enyl]-1,4-dioxaspiro[4.4]nonan-8-yl]acetate?
The InChIKey is ZYCZHWOJTAIKHN-GORDUTHDSA-N. The full InChI is InChI=1S/C14H19F3O4/c1-19-12(18)9-10-4-6-13(20-7-8-21-13)11(10)3-2-5-14(15,16)17/h2,5,10-11H,3-4,6-9H2,1H3/b5-2+.
What are the key properties of methyl 2-[9-[(E)-4,4,4-trifluorobut-2-enyl]-1,4-dioxaspiro[4.4]nonan-8-yl]acetate?
methyl 2-[9-[(E)-4,4,4-trifluorobut-2-enyl]-1,4-dioxaspiro[4.4]nonan-8-yl]acetate has a molecular weight of 308.30 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[9-[(E)-4,4,4-trifluorobut-2-enyl]-1,4-dioxaspiro[4.4]nonan-8-yl]acetate is sourced from PubChem (CID 101133852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).