2,4-dimethylpentan-3-yl (Z)-2-(fluoromethyl)pent-3-enoate

C13H23FO2 — CID 88961700

IUPAC2,4-dimethylpentan-3-yl (Z)-2-(fluoromethyl)pent-3-enoate
SMILESC/C=C\C(CF)C(=O)OC(C(C)C)C(C)C
InChIInChI=1S/C13H23FO2/c1-6-7-11(8-14)13(15)16-12(9(2)3)10(4)5/h6-7,9-12H,8H2,1-5H3/b7-6-
InChIKeyVYAHMLVGFBCSGW-SREVYHEPSA-N
MW230.32 g/mol
LogP3.37
Rot. Bonds6

About 2,4-dimethylpentan-3-yl (Z)-2-(fluoromethyl)pent-3-enoate

2,4-dimethylpentan-3-yl (Z)-2-(fluoromethyl)pent-3-enoate (PubChem CID 88961700) has the molecular formula C13H23FO2 and a molecular weight of 230.32 g/mol. Its IUPAC name is 2,4-dimethylpentan-3-yl (Z)-2-(fluoromethyl)pent-3-enoate.

Molecular Properties

Compound Name2,4-dimethylpentan-3-yl (Z)-2-(fluoromethyl)pent-3-enoate
PubChem CID88961700
Molecular FormulaC13H23FO2
Molecular Weight230.32 g/mol
Exact Mass230.17
IUPAC Name2,4-dimethylpentan-3-yl (Z)-2-(fluoromethyl)pent-3-enoate
SMILESC/C=C\C(CF)C(=O)OC(C(C)C)C(C)C
InChIInChI=1S/C13H23FO2/c1-6-7-11(8-14)13(15)16-12(9(2)3)10(4)5/h6-7,9-12H,8H2,1-5H3/b7-6-
InChIKeyVYAHMLVGFBCSGW-SREVYHEPSA-N
XLogP3.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.32
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2,4-dimethylpentan-3-yl (Z)-2-(fluoromethyl)pent-3-enoate?
The IUPAC name of 2,4-dimethylpentan-3-yl (Z)-2-(fluoromethyl)pent-3-enoate (CID 88961700) is 2,4-dimethylpentan-3-yl (Z)-2-(fluoromethyl)pent-3-enoate.
What is the SMILES notation for 2,4-dimethylpentan-3-yl (Z)-2-(fluoromethyl)pent-3-enoate?
The canonical SMILES for 2,4-dimethylpentan-3-yl (Z)-2-(fluoromethyl)pent-3-enoate is C/C=C\C(CF)C(=O)OC(C(C)C)C(C)C.
What is the InChIKey of 2,4-dimethylpentan-3-yl (Z)-2-(fluoromethyl)pent-3-enoate?
The InChIKey is VYAHMLVGFBCSGW-SREVYHEPSA-N. The full InChI is InChI=1S/C13H23FO2/c1-6-7-11(8-14)13(15)16-12(9(2)3)10(4)5/h6-7,9-12H,8H2,1-5H3/b7-6-.
What are the key properties of 2,4-dimethylpentan-3-yl (Z)-2-(fluoromethyl)pent-3-enoate?
2,4-dimethylpentan-3-yl (Z)-2-(fluoromethyl)pent-3-enoate has a molecular weight of 230.32 g/mol, XLogP of 3.37, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethylpentan-3-yl (Z)-2-(fluoromethyl)pent-3-enoate is sourced from PubChem (CID 88961700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).