(3-fluoro-3,4-dimethylpent-4-enoxy)methyl cyclohexanecarboxylate

C15H25FO3 — CID 157371046

IUPAC(3-fluoro-3,4-dimethylpent-4-enoxy)methyl cyclohexanecarboxylate
SMILESC=C(C)C(C)(F)CCOCOC(=O)C1CCCCC1
InChIInChI=1S/C15H25FO3/c1-12(2)15(3,16)9-10-18-11-19-14(17)13-7-5-4-6-8-13/h13H,1,4-11H2,2-3H3
InChIKeyBJTOJOPLHPNHRN-UHFFFAOYSA-N
MW272.36 g/mol
LogP3.78
Rot. Bonds7

About (3-fluoro-3,4-dimethylpent-4-enoxy)methyl cyclohexanecarboxylate

(3-fluoro-3,4-dimethylpent-4-enoxy)methyl cyclohexanecarboxylate (PubChem CID 157371046) has the molecular formula C15H25FO3 and a molecular weight of 272.36 g/mol. Its IUPAC name is (3-fluoro-3,4-dimethylpent-4-enoxy)methyl cyclohexanecarboxylate.

Molecular Properties

Compound Name(3-fluoro-3,4-dimethylpent-4-enoxy)methyl cyclohexanecarboxylate
PubChem CID157371046
Molecular FormulaC15H25FO3
Molecular Weight272.36 g/mol
Exact Mass272.18
IUPAC Name(3-fluoro-3,4-dimethylpent-4-enoxy)methyl cyclohexanecarboxylate
SMILESC=C(C)C(C)(F)CCOCOC(=O)C1CCCCC1
InChIInChI=1S/C15H25FO3/c1-12(2)15(3,16)9-10-18-11-19-14(17)13-7-5-4-6-8-13/h13H,1,4-11H2,2-3H3
InChIKeyBJTOJOPLHPNHRN-UHFFFAOYSA-N
XLogP3.78
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.36
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-fluoro-3,4-dimethylpent-4-enoxy)methyl cyclohexanecarboxylate?
The IUPAC name of (3-fluoro-3,4-dimethylpent-4-enoxy)methyl cyclohexanecarboxylate (CID 157371046) is (3-fluoro-3,4-dimethylpent-4-enoxy)methyl cyclohexanecarboxylate.
What is the SMILES notation for (3-fluoro-3,4-dimethylpent-4-enoxy)methyl cyclohexanecarboxylate?
The canonical SMILES for (3-fluoro-3,4-dimethylpent-4-enoxy)methyl cyclohexanecarboxylate is C=C(C)C(C)(F)CCOCOC(=O)C1CCCCC1.
What is the InChIKey of (3-fluoro-3,4-dimethylpent-4-enoxy)methyl cyclohexanecarboxylate?
The InChIKey is BJTOJOPLHPNHRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25FO3/c1-12(2)15(3,16)9-10-18-11-19-14(17)13-7-5-4-6-8-13/h13H,1,4-11H2,2-3H3.
What are the key properties of (3-fluoro-3,4-dimethylpent-4-enoxy)methyl cyclohexanecarboxylate?
(3-fluoro-3,4-dimethylpent-4-enoxy)methyl cyclohexanecarboxylate has a molecular weight of 272.36 g/mol, XLogP of 3.78, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-3,4-dimethylpent-4-enoxy)methyl cyclohexanecarboxylate is sourced from PubChem (CID 157371046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).