1,1,1,3,3,3-hexafluoropropan-2-yl 2-hexyldecanoate

C19H32F6O2 — CID 146607097

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 2-hexyldecanoate
SMILESCCCCCCCCC(CCCCCC)C(=O)OC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C19H32F6O2/c1-3-5-7-9-10-12-14-15(13-11-8-6-4-2)16(26)27-17(18(20,21)22)19(23,24)25/h15,17H,3-14H2,1-2H3
InChIKeyPFUJYNWBJWRLQC-UHFFFAOYSA-N
MW406.45 g/mol
LogP7.36
Rot. Bonds14

About 1,1,1,3,3,3-hexafluoropropan-2-yl 2-hexyldecanoate

1,1,1,3,3,3-hexafluoropropan-2-yl 2-hexyldecanoate (PubChem CID 146607097) has the molecular formula C19H32F6O2 and a molecular weight of 406.45 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 2-hexyldecanoate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 2-hexyldecanoate
PubChem CID146607097
Molecular FormulaC19H32F6O2
Molecular Weight406.45 g/mol
Exact Mass406.23
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 2-hexyldecanoate
SMILESCCCCCCCCC(CCCCCC)C(=O)OC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C19H32F6O2/c1-3-5-7-9-10-12-14-15(13-11-8-6-4-2)16(26)27-17(18(20,21)22)19(23,24)25/h15,17H,3-14H2,1-2H3
InChIKeyPFUJYNWBJWRLQC-UHFFFAOYSA-N
XLogP7.36
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.45
LogP ≤ 57.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,1,1,3,3,3-hexafluoropropan-2-yl (2R)-2-ethylhexanoate
CID 125478870
propan-2-yl 2-pentyloctanoate
CID 130235852
ethyl 2-dodecyltetradecanoate
CID 125289764
ethyl 2-hexyloctanoate
CID 18373010
1-iodoethyl 2-octyldecanoate
CID 130341553
pentan-2-yl 2-butyloctanoate
CID 126658986
methyl 2-undecyltridecanoate
CID 176610383
tert-butyl 2-butyloctanoate
CID 141041345
decyl 2-hexylpentadecanoate
CID 175318740
ethyl 2-ethyldocosanoate
CID 175304380
2-propylnonanoyl 2-propylnonanoate
CID 54359138
hexadecyl 2-hexylicosanoate
CID 87088758

Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 2-hexyldecanoate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 2-hexyldecanoate (CID 146607097) is 1,1,1,3,3,3-hexafluoropropan-2-yl 2-hexyldecanoate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 2-hexyldecanoate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 2-hexyldecanoate is CCCCCCCCC(CCCCCC)C(=O)OC(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 2-hexyldecanoate?
The InChIKey is PFUJYNWBJWRLQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32F6O2/c1-3-5-7-9-10-12-14-15(13-11-8-6-4-2)16(26)27-17(18(20,21)22)19(23,24)25/h15,17H,3-14H2,1-2H3.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 2-hexyldecanoate?
1,1,1,3,3,3-hexafluoropropan-2-yl 2-hexyldecanoate has a molecular weight of 406.45 g/mol, XLogP of 7.36, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoropropan-2-yl 2-hexyldecanoate is sourced from PubChem (CID 146607097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).