12-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 1-O-(1,1,1-trifluoropropan-2-yl) dodecanedioate

C18H25F9O4 — CID 157102228

IUPAC12-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 1-O-(1,1,1-trifluoropropan-2-yl) dodecanedioate
SMILESCC(OC(=O)CCCCCCCCCCC(=O)OC(C(F)(F)F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C18H25F9O4/c1-12(16(19,20)21)30-13(28)10-8-6-4-2-3-5-7-9-11-14(29)31-15(17(22,23)24)18(25,26)27/h12,15H,2-11H2,1H3
InChIKeyBLARWCHPMDWQJR-UHFFFAOYSA-N
MW476.38 g/mol
LogP6.42
Rot. Bonds13

About 12-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 1-O-(1,1,1-trifluoropropan-2-yl) dodecanedioate

12-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 1-O-(1,1,1-trifluoropropan-2-yl) dodecanedioate (PubChem CID 157102228) has the molecular formula C18H25F9O4 and a molecular weight of 476.38 g/mol. Its IUPAC name is 12-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 1-O-(1,1,1-trifluoropropan-2-yl) dodecanedioate.

Molecular Properties

Compound Name12-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 1-O-(1,1,1-trifluoropropan-2-yl) dodecanedioate
PubChem CID157102228
Molecular FormulaC18H25F9O4
Molecular Weight476.38 g/mol
Exact Mass476.16
IUPAC Name12-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 1-O-(1,1,1-trifluoropropan-2-yl) dodecanedioate
SMILESCC(OC(=O)CCCCCCCCCCC(=O)OC(C(F)(F)F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C18H25F9O4/c1-12(16(19,20)21)30-13(28)10-8-6-4-2-3-5-7-9-11-14(29)31-15(17(22,23)24)18(25,26)27/h12,15H,2-11H2,1H3
InChIKeyBLARWCHPMDWQJR-UHFFFAOYSA-N
XLogP6.42
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.38
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,1,1-trifluoropropan-2-yl butanoate
CID 135290882
1-O-(10-chlorodecyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate
CID 91709034
1,1,1,3,3,3-hexafluoropropan-2-yl 5-methyl-5-(2-methylbutanoyloxy)hexanoate
CID 58005005
(1,3-dichloro-1,1,3,3-tetrafluoropropan-2-yl) dodecanoate
CID 154319228
1,1,3,3,3-pentafluoro-2-[6-oxo-6-(1,1,1,3,3-pentafluorobutan-2-yloxy)hexanoyl]oxypropane-1-sulfonic acid
CID 118463316
1-O-[(E)-hex-4-enyl] 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate
CID 91697833
1-O-(2-ethylbutyl) 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate
CID 91732372
bis(3,3-dimethylbutan-2-yl) pentanedioate
CID 87993219
dibutan-2-yl octanedioate
CID 593779
1-O-[(2R)-butan-2-yl] 9-O-[(2S)-butan-2-yl] nonanedioate
CID 92532862
1-O-dec-9-enyl 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate
CID 91732362
1-O-(3-methylpentyl) 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate
CID 91732373

Frequently Asked Questions

What is the IUPAC name of 12-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 1-O-(1,1,1-trifluoropropan-2-yl) dodecanedioate?
The IUPAC name of 12-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 1-O-(1,1,1-trifluoropropan-2-yl) dodecanedioate (CID 157102228) is 12-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 1-O-(1,1,1-trifluoropropan-2-yl) dodecanedioate.
What is the SMILES notation for 12-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 1-O-(1,1,1-trifluoropropan-2-yl) dodecanedioate?
The canonical SMILES for 12-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 1-O-(1,1,1-trifluoropropan-2-yl) dodecanedioate is CC(OC(=O)CCCCCCCCCCC(=O)OC(C(F)(F)F)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 12-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 1-O-(1,1,1-trifluoropropan-2-yl) dodecanedioate?
The InChIKey is BLARWCHPMDWQJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F9O4/c1-12(16(19,20)21)30-13(28)10-8-6-4-2-3-5-7-9-11-14(29)31-15(17(22,23)24)18(25,26)27/h12,15H,2-11H2,1H3.
What are the key properties of 12-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 1-O-(1,1,1-trifluoropropan-2-yl) dodecanedioate?
12-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 1-O-(1,1,1-trifluoropropan-2-yl) dodecanedioate has a molecular weight of 476.38 g/mol, XLogP of 6.42, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 1-O-(1,1,1-trifluoropropan-2-yl) dodecanedioate is sourced from PubChem (CID 157102228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).