(3-ethyl-7,7,7-trifluoroheptan-3-yl) 2,4-dimethyl-2-propan-2-ylpentanoate

C19H35F3O2 — CID 123637141

IUPAC(3-ethyl-7,7,7-trifluoroheptan-3-yl) 2,4-dimethyl-2-propan-2-ylpentanoate
SMILESCCC(CC)(CCCC(F)(F)F)OC(=O)C(C)(CC(C)C)C(C)C
InChIInChI=1S/C19H35F3O2/c1-8-18(9-2,11-10-12-19(20,21)22)24-16(23)17(7,15(5)6)13-14(3)4/h14-15H,8-13H2,1-7H3
InChIKeyQZAJEAKQMJCTNP-UHFFFAOYSA-N
MW352.48 g/mol
LogP6.53
Rot. Bonds10

About (3-ethyl-7,7,7-trifluoroheptan-3-yl) 2,4-dimethyl-2-propan-2-ylpentanoate

(3-ethyl-7,7,7-trifluoroheptan-3-yl) 2,4-dimethyl-2-propan-2-ylpentanoate (PubChem CID 123637141) has the molecular formula C19H35F3O2 and a molecular weight of 352.48 g/mol. Its IUPAC name is (3-ethyl-7,7,7-trifluoroheptan-3-yl) 2,4-dimethyl-2-propan-2-ylpentanoate.

Molecular Properties

Compound Name(3-ethyl-7,7,7-trifluoroheptan-3-yl) 2,4-dimethyl-2-propan-2-ylpentanoate
PubChem CID123637141
Molecular FormulaC19H35F3O2
Molecular Weight352.48 g/mol
Exact Mass352.26
IUPAC Name(3-ethyl-7,7,7-trifluoroheptan-3-yl) 2,4-dimethyl-2-propan-2-ylpentanoate
SMILESCCC(CC)(CCCC(F)(F)F)OC(=O)C(C)(CC(C)C)C(C)C
InChIInChI=1S/C19H35F3O2/c1-8-18(9-2,11-10-12-19(20,21)22)24-16(23)17(7,15(5)6)13-14(3)4/h14-15H,8-13H2,1-7H3
InChIKeyQZAJEAKQMJCTNP-UHFFFAOYSA-N
XLogP6.53
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.48
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3-ethyl-7,7,7-trifluoroheptan-3-yl) 2,4-dimethyl-2-propan-2-ylpentanoate?
The IUPAC name of (3-ethyl-7,7,7-trifluoroheptan-3-yl) 2,4-dimethyl-2-propan-2-ylpentanoate (CID 123637141) is (3-ethyl-7,7,7-trifluoroheptan-3-yl) 2,4-dimethyl-2-propan-2-ylpentanoate.
What is the SMILES notation for (3-ethyl-7,7,7-trifluoroheptan-3-yl) 2,4-dimethyl-2-propan-2-ylpentanoate?
The canonical SMILES for (3-ethyl-7,7,7-trifluoroheptan-3-yl) 2,4-dimethyl-2-propan-2-ylpentanoate is CCC(CC)(CCCC(F)(F)F)OC(=O)C(C)(CC(C)C)C(C)C.
What is the InChIKey of (3-ethyl-7,7,7-trifluoroheptan-3-yl) 2,4-dimethyl-2-propan-2-ylpentanoate?
The InChIKey is QZAJEAKQMJCTNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35F3O2/c1-8-18(9-2,11-10-12-19(20,21)22)24-16(23)17(7,15(5)6)13-14(3)4/h14-15H,8-13H2,1-7H3.
What are the key properties of (3-ethyl-7,7,7-trifluoroheptan-3-yl) 2,4-dimethyl-2-propan-2-ylpentanoate?
(3-ethyl-7,7,7-trifluoroheptan-3-yl) 2,4-dimethyl-2-propan-2-ylpentanoate has a molecular weight of 352.48 g/mol, XLogP of 6.53, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethyl-7,7,7-trifluoroheptan-3-yl) 2,4-dimethyl-2-propan-2-ylpentanoate is sourced from PubChem (CID 123637141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).