4-fluoro-2-propan-2-yloxyhexa-2,4-diene

C9H15FO — CID 123772134

IUPAC4-fluoro-2-propan-2-yloxyhexa-2,4-diene
SMILESCC=C(F)C=C(C)OC(C)C
InChIInChI=1S/C9H15FO/c1-5-9(10)6-8(4)11-7(2)3/h5-7H,1-4H3
InChIKeyDCXZNGZXDCXLSW-UHFFFAOYSA-N
MW158.22 g/mol
LogP3.19
Rot. Bonds3

About 4-fluoro-2-propan-2-yloxyhexa-2,4-diene

4-fluoro-2-propan-2-yloxyhexa-2,4-diene (PubChem CID 123772134) has the molecular formula C9H15FO and a molecular weight of 158.22 g/mol. Its IUPAC name is 4-fluoro-2-propan-2-yloxyhexa-2,4-diene.

Molecular Properties

Compound Name4-fluoro-2-propan-2-yloxyhexa-2,4-diene
PubChem CID123772134
Molecular FormulaC9H15FO
Molecular Weight158.22 g/mol
Exact Mass158.11
IUPAC Name4-fluoro-2-propan-2-yloxyhexa-2,4-diene
SMILESCC=C(F)C=C(C)OC(C)C
InChIInChI=1S/C9H15FO/c1-5-9(10)6-8(4)11-7(2)3/h5-7H,1-4H3
InChIKeyDCXZNGZXDCXLSW-UHFFFAOYSA-N
XLogP3.19
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.22
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 4-fluoro-2-propan-2-yloxyhexa-2,4-diene?
The IUPAC name of 4-fluoro-2-propan-2-yloxyhexa-2,4-diene (CID 123772134) is 4-fluoro-2-propan-2-yloxyhexa-2,4-diene.
What is the SMILES notation for 4-fluoro-2-propan-2-yloxyhexa-2,4-diene?
The canonical SMILES for 4-fluoro-2-propan-2-yloxyhexa-2,4-diene is CC=C(F)C=C(C)OC(C)C.
What is the InChIKey of 4-fluoro-2-propan-2-yloxyhexa-2,4-diene?
The InChIKey is DCXZNGZXDCXLSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15FO/c1-5-9(10)6-8(4)11-7(2)3/h5-7H,1-4H3.
What are the key properties of 4-fluoro-2-propan-2-yloxyhexa-2,4-diene?
4-fluoro-2-propan-2-yloxyhexa-2,4-diene has a molecular weight of 158.22 g/mol, XLogP of 3.19, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-propan-2-yloxyhexa-2,4-diene is sourced from PubChem (CID 123772134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).