2-[[(5S)-decan-5-yl]oxymethyl]-5-fluorocyclohexa-1,3-diene

C17H29FO — CID 122432431

IUPAC2-[[(5S)-decan-5-yl]oxymethyl]-5-fluorocyclohexa-1,3-diene
SMILESCCCCC[C@H](CCCC)OCC1=CCC(F)C=C1
InChIInChI=1S/C17H29FO/c1-3-5-7-9-17(8-6-4-2)19-14-15-10-12-16(18)13-11-15/h10-12,16-17H,3-9,13-14H2,1-2H3/t16?,17-/m0/s1
InChIKeySYWJOWOBNHINQI-DJNXLDHESA-N
MW268.42 g/mol
LogP5.37
Rot. Bonds10

About 2-[[(5S)-decan-5-yl]oxymethyl]-5-fluorocyclohexa-1,3-diene

2-[[(5S)-decan-5-yl]oxymethyl]-5-fluorocyclohexa-1,3-diene (PubChem CID 122432431) has the molecular formula C17H29FO and a molecular weight of 268.42 g/mol. Its IUPAC name is 2-[[(5S)-decan-5-yl]oxymethyl]-5-fluorocyclohexa-1,3-diene.

Molecular Properties

Compound Name2-[[(5S)-decan-5-yl]oxymethyl]-5-fluorocyclohexa-1,3-diene
PubChem CID122432431
Molecular FormulaC17H29FO
Molecular Weight268.42 g/mol
Exact Mass268.22
IUPAC Name2-[[(5S)-decan-5-yl]oxymethyl]-5-fluorocyclohexa-1,3-diene
SMILESCCCCC[C@H](CCCC)OCC1=CCC(F)C=C1
InChIInChI=1S/C17H29FO/c1-3-5-7-9-17(8-6-4-2)19-14-15-10-12-16(18)13-11-15/h10-12,16-17H,3-9,13-14H2,1-2H3/t16?,17-/m0/s1
InChIKeySYWJOWOBNHINQI-DJNXLDHESA-N
XLogP5.37
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500268.42
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[(5S)-decan-5-yl]oxymethyl]-5-fluorocyclohexa-1,3-diene?
The IUPAC name of 2-[[(5S)-decan-5-yl]oxymethyl]-5-fluorocyclohexa-1,3-diene (CID 122432431) is 2-[[(5S)-decan-5-yl]oxymethyl]-5-fluorocyclohexa-1,3-diene.
What is the SMILES notation for 2-[[(5S)-decan-5-yl]oxymethyl]-5-fluorocyclohexa-1,3-diene?
The canonical SMILES for 2-[[(5S)-decan-5-yl]oxymethyl]-5-fluorocyclohexa-1,3-diene is CCCCC[C@H](CCCC)OCC1=CCC(F)C=C1.
What is the InChIKey of 2-[[(5S)-decan-5-yl]oxymethyl]-5-fluorocyclohexa-1,3-diene?
The InChIKey is SYWJOWOBNHINQI-DJNXLDHESA-N. The full InChI is InChI=1S/C17H29FO/c1-3-5-7-9-17(8-6-4-2)19-14-15-10-12-16(18)13-11-15/h10-12,16-17H,3-9,13-14H2,1-2H3/t16?,17-/m0/s1.
What are the key properties of 2-[[(5S)-decan-5-yl]oxymethyl]-5-fluorocyclohexa-1,3-diene?
2-[[(5S)-decan-5-yl]oxymethyl]-5-fluorocyclohexa-1,3-diene has a molecular weight of 268.42 g/mol, XLogP of 5.37, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(5S)-decan-5-yl]oxymethyl]-5-fluorocyclohexa-1,3-diene is sourced from PubChem (CID 122432431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).