ethane;1,1,1,2,2-pentafluoro-6-methyltetradec-13-en-7-one

C17H29F5O — CID 91073069

IUPACethane;1,1,1,2,2-pentafluoro-6-methyltetradec-13-en-7-one
SMILESC=CCCCCCC(=O)C(C)CCCC(F)(F)C(F)(F)F.CC
InChIInChI=1S/C15H23F5O.C2H6/c1-3-4-5-6-7-10-13(21)12(2)9-8-11-14(16,17)15(18,19)20;1-2/h3,12H,1,4-11H2,2H3;1-2H3
InChIKeyCUIYBXARBCLAGZ-UHFFFAOYSA-N
MW344.41 g/mol
LogP6.72
Rot. Bonds11

About ethane;1,1,1,2,2-pentafluoro-6-methyltetradec-13-en-7-one

ethane;1,1,1,2,2-pentafluoro-6-methyltetradec-13-en-7-one (PubChem CID 91073069) has the molecular formula C17H29F5O and a molecular weight of 344.41 g/mol. Its IUPAC name is ethane;1,1,1,2,2-pentafluoro-6-methyltetradec-13-en-7-one.

Molecular Properties

Compound Nameethane;1,1,1,2,2-pentafluoro-6-methyltetradec-13-en-7-one
PubChem CID91073069
Molecular FormulaC17H29F5O
Molecular Weight344.41 g/mol
Exact Mass344.21
IUPAC Nameethane;1,1,1,2,2-pentafluoro-6-methyltetradec-13-en-7-one
SMILESC=CCCCCCC(=O)C(C)CCCC(F)(F)C(F)(F)F.CC
InChIInChI=1S/C15H23F5O.C2H6/c1-3-4-5-6-7-10-13(21)12(2)9-8-11-14(16,17)15(18,19)20;1-2/h3,12H,1,4-11H2,2H3;1-2H3
InChIKeyCUIYBXARBCLAGZ-UHFFFAOYSA-N
XLogP6.72
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.41
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

12,12,13,13,13-pentafluoro-8-methyltridec-1-ene
CID 20579541
14,14,15,15,15-pentafluoro-8-methylpentadec-1-ene
CID 20579544
ethyl 2-(4,4,5,5,5-pentafluoropentyl)dec-9-enoate
CID 12043786
(2R)-2-methylnon-8-enoic acid
CID 129385535
methyl (2R)-2-methylnon-8-enoate
CID 58289580
9-amino-6-methylnon-1-en-5-one
CID 116613429
iodo 2-methyldec-9-enoate
CID 87697423
4-ethoxydodec-11-en-5-one
CID 107008392
2,2,2-trifluoroacetic acid;undec-10-enoic acid
CID 166789468
2-ethyl-2-fluoronon-8-enoic acid
CID 166852620
tricosa-1,22-dien-12-one
CID 86210796
methyl 2-fluoro-2-methylnon-8-enoate
CID 146260741

Frequently Asked Questions

What is the IUPAC name of ethane;1,1,1,2,2-pentafluoro-6-methyltetradec-13-en-7-one?
The IUPAC name of ethane;1,1,1,2,2-pentafluoro-6-methyltetradec-13-en-7-one (CID 91073069) is ethane;1,1,1,2,2-pentafluoro-6-methyltetradec-13-en-7-one.
What is the SMILES notation for ethane;1,1,1,2,2-pentafluoro-6-methyltetradec-13-en-7-one?
The canonical SMILES for ethane;1,1,1,2,2-pentafluoro-6-methyltetradec-13-en-7-one is C=CCCCCCC(=O)C(C)CCCC(F)(F)C(F)(F)F.CC.
What is the InChIKey of ethane;1,1,1,2,2-pentafluoro-6-methyltetradec-13-en-7-one?
The InChIKey is CUIYBXARBCLAGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23F5O.C2H6/c1-3-4-5-6-7-10-13(21)12(2)9-8-11-14(16,17)15(18,19)20;1-2/h3,12H,1,4-11H2,2H3;1-2H3.
What are the key properties of ethane;1,1,1,2,2-pentafluoro-6-methyltetradec-13-en-7-one?
ethane;1,1,1,2,2-pentafluoro-6-methyltetradec-13-en-7-one has a molecular weight of 344.41 g/mol, XLogP of 6.72, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1,1,1,2,2-pentafluoro-6-methyltetradec-13-en-7-one is sourced from PubChem (CID 91073069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).