4-[(2-methylpropan-2-yl)oxymethyl]heptanal;1,1,1-trifluoropropane

C15H29F3O2 — CID 176971137

IUPAC4-[(2-methylpropan-2-yl)oxymethyl]heptanal;1,1,1-trifluoropropane
SMILESCCC(F)(F)F.CCCC(CCC=O)COC(C)(C)C
InChIInChI=1S/C12H24O2.C3H5F3/c1-5-7-11(8-6-9-13)10-14-12(2,3)4;1-2-3(4,5)6/h9,11H,5-8,10H2,1-4H3;2H2,1H3
InChIKeyDPEHMKDCASJBQN-UHFFFAOYSA-N
MW298.39 g/mol
LogP5.16
Rot. Bonds7

About 4-[(2-methylpropan-2-yl)oxymethyl]heptanal;1,1,1-trifluoropropane

4-[(2-methylpropan-2-yl)oxymethyl]heptanal;1,1,1-trifluoropropane (PubChem CID 176971137) has the molecular formula C15H29F3O2 and a molecular weight of 298.39 g/mol. Its IUPAC name is 4-[(2-methylpropan-2-yl)oxymethyl]heptanal;1,1,1-trifluoropropane.

Molecular Properties

Compound Name4-[(2-methylpropan-2-yl)oxymethyl]heptanal;1,1,1-trifluoropropane
PubChem CID176971137
Molecular FormulaC15H29F3O2
Molecular Weight298.39 g/mol
Exact Mass298.21
IUPAC Name4-[(2-methylpropan-2-yl)oxymethyl]heptanal;1,1,1-trifluoropropane
SMILESCCC(F)(F)F.CCCC(CCC=O)COC(C)(C)C
InChIInChI=1S/C12H24O2.C3H5F3/c1-5-7-11(8-6-9-13)10-14-12(2,3)4;1-2-3(4,5)6/h9,11H,5-8,10H2,1-4H3;2H2,1H3
InChIKeyDPEHMKDCASJBQN-UHFFFAOYSA-N
XLogP5.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.39
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-methylpropan-2-yl)oxymethyl]heptanal;1,1,1-trifluoropropane?
The IUPAC name of 4-[(2-methylpropan-2-yl)oxymethyl]heptanal;1,1,1-trifluoropropane (CID 176971137) is 4-[(2-methylpropan-2-yl)oxymethyl]heptanal;1,1,1-trifluoropropane.
What is the SMILES notation for 4-[(2-methylpropan-2-yl)oxymethyl]heptanal;1,1,1-trifluoropropane?
The canonical SMILES for 4-[(2-methylpropan-2-yl)oxymethyl]heptanal;1,1,1-trifluoropropane is CCC(F)(F)F.CCCC(CCC=O)COC(C)(C)C.
What is the InChIKey of 4-[(2-methylpropan-2-yl)oxymethyl]heptanal;1,1,1-trifluoropropane?
The InChIKey is DPEHMKDCASJBQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O2.C3H5F3/c1-5-7-11(8-6-9-13)10-14-12(2,3)4;1-2-3(4,5)6/h9,11H,5-8,10H2,1-4H3;2H2,1H3.
What are the key properties of 4-[(2-methylpropan-2-yl)oxymethyl]heptanal;1,1,1-trifluoropropane?
4-[(2-methylpropan-2-yl)oxymethyl]heptanal;1,1,1-trifluoropropane has a molecular weight of 298.39 g/mol, XLogP of 5.16, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methylpropan-2-yl)oxymethyl]heptanal;1,1,1-trifluoropropane is sourced from PubChem (CID 176971137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).