3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(3,3,3-trifluoropropyl)hex-5-enoic acid

C14H21F3O4 — CID 90079965

IUPAC3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(3,3,3-trifluoropropyl)hex-5-enoic acid
SMILESC=CCC(C(=O)OC(C)(C)C)C(CCC(F)(F)F)C(=O)O
InChIInChI=1S/C14H21F3O4/c1-5-6-10(12(20)21-13(2,3)4)9(11(18)19)7-8-14(15,16)17/h5,9-10H,1,6-8H2,2-4H3,(H,18,19)
InChIKeyNDDBDYNXRIMOME-UHFFFAOYSA-N
MW310.31 g/mol
LogP3.56
Rot. Bonds7

About 3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(3,3,3-trifluoropropyl)hex-5-enoic acid

3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(3,3,3-trifluoropropyl)hex-5-enoic acid (PubChem CID 90079965) has the molecular formula C14H21F3O4 and a molecular weight of 310.31 g/mol. Its IUPAC name is 3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(3,3,3-trifluoropropyl)hex-5-enoic acid.

Molecular Properties

Compound Name3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(3,3,3-trifluoropropyl)hex-5-enoic acid
PubChem CID90079965
Molecular FormulaC14H21F3O4
Molecular Weight310.31 g/mol
Exact Mass310.14
IUPAC Name3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(3,3,3-trifluoropropyl)hex-5-enoic acid
SMILESC=CCC(C(=O)OC(C)(C)C)C(CCC(F)(F)F)C(=O)O
InChIInChI=1S/C14H21F3O4/c1-5-6-10(12(20)21-13(2,3)4)9(11(18)19)7-8-14(15,16)17/h5,9-10H,1,6-8H2,2-4H3,(H,18,19)
InChIKeyNDDBDYNXRIMOME-UHFFFAOYSA-N
XLogP3.56
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(3,3,3-trifluoropropyl)hex-5-enoic acid?
The IUPAC name of 3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(3,3,3-trifluoropropyl)hex-5-enoic acid (CID 90079965) is 3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(3,3,3-trifluoropropyl)hex-5-enoic acid.
What is the SMILES notation for 3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(3,3,3-trifluoropropyl)hex-5-enoic acid?
The canonical SMILES for 3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(3,3,3-trifluoropropyl)hex-5-enoic acid is C=CCC(C(=O)OC(C)(C)C)C(CCC(F)(F)F)C(=O)O.
What is the InChIKey of 3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(3,3,3-trifluoropropyl)hex-5-enoic acid?
The InChIKey is NDDBDYNXRIMOME-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F3O4/c1-5-6-10(12(20)21-13(2,3)4)9(11(18)19)7-8-14(15,16)17/h5,9-10H,1,6-8H2,2-4H3,(H,18,19).
What are the key properties of 3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(3,3,3-trifluoropropyl)hex-5-enoic acid?
3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(3,3,3-trifluoropropyl)hex-5-enoic acid has a molecular weight of 310.31 g/mol, XLogP of 3.56, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(3,3,3-trifluoropropyl)hex-5-enoic acid is sourced from PubChem (CID 90079965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).