3-[difluoro(3-fluoropropoxy)methyl]-2-methylhexa-1,5-dien-3-ol

C11H17F3O2 — CID 122631415

IUPAC3-[difluoro(3-fluoropropoxy)methyl]-2-methylhexa-1,5-dien-3-ol
SMILESC=CCC(O)(C(=C)C)C(F)(F)OCCCF
InChIInChI=1S/C11H17F3O2/c1-4-6-10(15,9(2)3)11(13,14)16-8-5-7-12/h4,15H,1-2,5-8H2,3H3
InChIKeyPKZYGXWBSAOGHX-UHFFFAOYSA-N
MW238.25 g/mol
LogP2.84
Rot. Bonds8

About 3-[difluoro(3-fluoropropoxy)methyl]-2-methylhexa-1,5-dien-3-ol

3-[difluoro(3-fluoropropoxy)methyl]-2-methylhexa-1,5-dien-3-ol (PubChem CID 122631415) has the molecular formula C11H17F3O2 and a molecular weight of 238.25 g/mol. Its IUPAC name is 3-[difluoro(3-fluoropropoxy)methyl]-2-methylhexa-1,5-dien-3-ol.

Molecular Properties

Compound Name3-[difluoro(3-fluoropropoxy)methyl]-2-methylhexa-1,5-dien-3-ol
PubChem CID122631415
Molecular FormulaC11H17F3O2
Molecular Weight238.25 g/mol
Exact Mass238.12
IUPAC Name3-[difluoro(3-fluoropropoxy)methyl]-2-methylhexa-1,5-dien-3-ol
SMILESC=CCC(O)(C(=C)C)C(F)(F)OCCCF
InChIInChI=1S/C11H17F3O2/c1-4-6-10(15,9(2)3)11(13,14)16-8-5-7-12/h4,15H,1-2,5-8H2,3H3
InChIKeyPKZYGXWBSAOGHX-UHFFFAOYSA-N
XLogP2.84
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.25
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[difluoro(3-fluoropropoxy)methyl]-2-methylhexa-1,5-dien-3-ol?
The IUPAC name of 3-[difluoro(3-fluoropropoxy)methyl]-2-methylhexa-1,5-dien-3-ol (CID 122631415) is 3-[difluoro(3-fluoropropoxy)methyl]-2-methylhexa-1,5-dien-3-ol.
What is the SMILES notation for 3-[difluoro(3-fluoropropoxy)methyl]-2-methylhexa-1,5-dien-3-ol?
The canonical SMILES for 3-[difluoro(3-fluoropropoxy)methyl]-2-methylhexa-1,5-dien-3-ol is C=CCC(O)(C(=C)C)C(F)(F)OCCCF.
What is the InChIKey of 3-[difluoro(3-fluoropropoxy)methyl]-2-methylhexa-1,5-dien-3-ol?
The InChIKey is PKZYGXWBSAOGHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3O2/c1-4-6-10(15,9(2)3)11(13,14)16-8-5-7-12/h4,15H,1-2,5-8H2,3H3.
What are the key properties of 3-[difluoro(3-fluoropropoxy)methyl]-2-methylhexa-1,5-dien-3-ol?
3-[difluoro(3-fluoropropoxy)methyl]-2-methylhexa-1,5-dien-3-ol has a molecular weight of 238.25 g/mol, XLogP of 2.84, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[difluoro(3-fluoropropoxy)methyl]-2-methylhexa-1,5-dien-3-ol is sourced from PubChem (CID 122631415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).