6-(4-fluorocyclohexa-1,3-dien-1-yl)hex-5-yn-1-ol

C12H15FO — CID 129214942

IUPAC6-(4-fluorocyclohexa-1,3-dien-1-yl)hex-5-yn-1-ol
SMILESOCCCCC#CC1=CC=C(F)CC1
InChIInChI=1S/C12H15FO/c13-12-8-6-11(7-9-12)5-3-1-2-4-10-14/h6,8,14H,1-2,4,7,9-10H2
InChIKeyLDCGRVDMNYCEBA-UHFFFAOYSA-N
MW194.25 g/mol
LogP2.73
Rot. Bonds3

About 6-(4-fluorocyclohexa-1,3-dien-1-yl)hex-5-yn-1-ol

6-(4-fluorocyclohexa-1,3-dien-1-yl)hex-5-yn-1-ol (PubChem CID 129214942) has the molecular formula C12H15FO and a molecular weight of 194.25 g/mol. Its IUPAC name is 6-(4-fluorocyclohexa-1,3-dien-1-yl)hex-5-yn-1-ol.

Molecular Properties

Compound Name6-(4-fluorocyclohexa-1,3-dien-1-yl)hex-5-yn-1-ol
PubChem CID129214942
Molecular FormulaC12H15FO
Molecular Weight194.25 g/mol
Exact Mass194.11
IUPAC Name6-(4-fluorocyclohexa-1,3-dien-1-yl)hex-5-yn-1-ol
SMILESOCCCCC#CC1=CC=C(F)CC1
InChIInChI=1S/C12H15FO/c13-12-8-6-11(7-9-12)5-3-1-2-4-10-14/h6,8,14H,1-2,4,7,9-10H2
InChIKeyLDCGRVDMNYCEBA-UHFFFAOYSA-N
XLogP2.73
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.25
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(4-fluorocyclohexa-1,3-dien-1-yl)hex-5-yn-1-ol?
The IUPAC name of 6-(4-fluorocyclohexa-1,3-dien-1-yl)hex-5-yn-1-ol (CID 129214942) is 6-(4-fluorocyclohexa-1,3-dien-1-yl)hex-5-yn-1-ol.
What is the SMILES notation for 6-(4-fluorocyclohexa-1,3-dien-1-yl)hex-5-yn-1-ol?
The canonical SMILES for 6-(4-fluorocyclohexa-1,3-dien-1-yl)hex-5-yn-1-ol is OCCCCC#CC1=CC=C(F)CC1.
What is the InChIKey of 6-(4-fluorocyclohexa-1,3-dien-1-yl)hex-5-yn-1-ol?
The InChIKey is LDCGRVDMNYCEBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FO/c13-12-8-6-11(7-9-12)5-3-1-2-4-10-14/h6,8,14H,1-2,4,7,9-10H2.
What are the key properties of 6-(4-fluorocyclohexa-1,3-dien-1-yl)hex-5-yn-1-ol?
6-(4-fluorocyclohexa-1,3-dien-1-yl)hex-5-yn-1-ol has a molecular weight of 194.25 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-fluorocyclohexa-1,3-dien-1-yl)hex-5-yn-1-ol is sourced from PubChem (CID 129214942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).