3-[[(3E)-2-fluoro-6-methyl-5-methylidenehepta-1,3-dien-4-yl]oxymethyl]cyclobutan-1-ol

C14H21FO2 — CID 176700854

IUPAC3-[[(3E)-2-fluoro-6-methyl-5-methylidenehepta-1,3-dien-4-yl]oxymethyl]cyclobutan-1-ol
SMILESC=C(F)/C=C(/OCC1CC(O)C1)C(=C)C(C)C
InChIInChI=1S/C14H21FO2/c1-9(2)11(4)14(5-10(3)15)17-8-12-6-13(16)7-12/h5,9,12-13,16H,3-4,6-8H2,1-2H3/b14-5+
InChIKeyKFKPWLYEZXQAFP-LHHJGKSTSA-N
MW240.32 g/mol
LogP3.35
Rot. Bonds6

About 3-[[(3E)-2-fluoro-6-methyl-5-methylidenehepta-1,3-dien-4-yl]oxymethyl]cyclobutan-1-ol

3-[[(3E)-2-fluoro-6-methyl-5-methylidenehepta-1,3-dien-4-yl]oxymethyl]cyclobutan-1-ol (PubChem CID 176700854) has the molecular formula C14H21FO2 and a molecular weight of 240.32 g/mol. Its IUPAC name is 3-[[(3E)-2-fluoro-6-methyl-5-methylidenehepta-1,3-dien-4-yl]oxymethyl]cyclobutan-1-ol.

Molecular Properties

Compound Name3-[[(3E)-2-fluoro-6-methyl-5-methylidenehepta-1,3-dien-4-yl]oxymethyl]cyclobutan-1-ol
PubChem CID176700854
Molecular FormulaC14H21FO2
Molecular Weight240.32 g/mol
Exact Mass240.15
IUPAC Name3-[[(3E)-2-fluoro-6-methyl-5-methylidenehepta-1,3-dien-4-yl]oxymethyl]cyclobutan-1-ol
SMILESC=C(F)/C=C(/OCC1CC(O)C1)C(=C)C(C)C
InChIInChI=1S/C14H21FO2/c1-9(2)11(4)14(5-10(3)15)17-8-12-6-13(16)7-12/h5,9,12-13,16H,3-4,6-8H2,1-2H3/b14-5+
InChIKeyKFKPWLYEZXQAFP-LHHJGKSTSA-N
XLogP3.35
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.32
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[(3E)-2-fluoro-6-methyl-5-methylidenehepta-1,3-dien-4-yl]oxymethyl]cyclobutan-1-ol?
The IUPAC name of 3-[[(3E)-2-fluoro-6-methyl-5-methylidenehepta-1,3-dien-4-yl]oxymethyl]cyclobutan-1-ol (CID 176700854) is 3-[[(3E)-2-fluoro-6-methyl-5-methylidenehepta-1,3-dien-4-yl]oxymethyl]cyclobutan-1-ol.
What is the SMILES notation for 3-[[(3E)-2-fluoro-6-methyl-5-methylidenehepta-1,3-dien-4-yl]oxymethyl]cyclobutan-1-ol?
The canonical SMILES for 3-[[(3E)-2-fluoro-6-methyl-5-methylidenehepta-1,3-dien-4-yl]oxymethyl]cyclobutan-1-ol is C=C(F)/C=C(/OCC1CC(O)C1)C(=C)C(C)C.
What is the InChIKey of 3-[[(3E)-2-fluoro-6-methyl-5-methylidenehepta-1,3-dien-4-yl]oxymethyl]cyclobutan-1-ol?
The InChIKey is KFKPWLYEZXQAFP-LHHJGKSTSA-N. The full InChI is InChI=1S/C14H21FO2/c1-9(2)11(4)14(5-10(3)15)17-8-12-6-13(16)7-12/h5,9,12-13,16H,3-4,6-8H2,1-2H3/b14-5+.
What are the key properties of 3-[[(3E)-2-fluoro-6-methyl-5-methylidenehepta-1,3-dien-4-yl]oxymethyl]cyclobutan-1-ol?
3-[[(3E)-2-fluoro-6-methyl-5-methylidenehepta-1,3-dien-4-yl]oxymethyl]cyclobutan-1-ol has a molecular weight of 240.32 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3E)-2-fluoro-6-methyl-5-methylidenehepta-1,3-dien-4-yl]oxymethyl]cyclobutan-1-ol is sourced from PubChem (CID 176700854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).