1-[[(2E,4Z)-1,6-difluoro-3-methylhepta-2,4,6-trien-2-yl]oxymethyl]-4-methylcyclohexane

C16H24F2O — CID 134447529

IUPAC1-[[(2E,4Z)-1,6-difluoro-3-methylhepta-2,4,6-trien-2-yl]oxymethyl]-4-methylcyclohexane
SMILESC=C(F)/C=C\C(C)=C(/CF)OCC1CCC(C)CC1
InChIInChI=1S/C16H24F2O/c1-12-4-8-15(9-5-12)11-19-16(10-17)13(2)6-7-14(3)18/h6-7,12,15H,3-5,8-11H2,1-2H3/b7-6-,16-13+
InChIKeyYRJCROPCNNLTJC-CPCUFIRASA-N
MW270.36 g/mol
LogP5.11
Rot. Bonds6

About 1-[[(2E,4Z)-1,6-difluoro-3-methylhepta-2,4,6-trien-2-yl]oxymethyl]-4-methylcyclohexane

1-[[(2E,4Z)-1,6-difluoro-3-methylhepta-2,4,6-trien-2-yl]oxymethyl]-4-methylcyclohexane (PubChem CID 134447529) has the molecular formula C16H24F2O and a molecular weight of 270.36 g/mol. Its IUPAC name is 1-[[(2E,4Z)-1,6-difluoro-3-methylhepta-2,4,6-trien-2-yl]oxymethyl]-4-methylcyclohexane.

Molecular Properties

Compound Name1-[[(2E,4Z)-1,6-difluoro-3-methylhepta-2,4,6-trien-2-yl]oxymethyl]-4-methylcyclohexane
PubChem CID134447529
Molecular FormulaC16H24F2O
Molecular Weight270.36 g/mol
Exact Mass270.18
IUPAC Name1-[[(2E,4Z)-1,6-difluoro-3-methylhepta-2,4,6-trien-2-yl]oxymethyl]-4-methylcyclohexane
SMILESC=C(F)/C=C\C(C)=C(/CF)OCC1CCC(C)CC1
InChIInChI=1S/C16H24F2O/c1-12-4-8-15(9-5-12)11-19-16(10-17)13(2)6-7-14(3)18/h6-7,12,15H,3-5,8-11H2,1-2H3/b7-6-,16-13+
InChIKeyYRJCROPCNNLTJC-CPCUFIRASA-N
XLogP5.11
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500270.36
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[(2E,4Z)-1,6-difluoro-3-methylhepta-2,4,6-trien-2-yl]oxymethyl]-4-methylcyclohexane?
The IUPAC name of 1-[[(2E,4Z)-1,6-difluoro-3-methylhepta-2,4,6-trien-2-yl]oxymethyl]-4-methylcyclohexane (CID 134447529) is 1-[[(2E,4Z)-1,6-difluoro-3-methylhepta-2,4,6-trien-2-yl]oxymethyl]-4-methylcyclohexane.
What is the SMILES notation for 1-[[(2E,4Z)-1,6-difluoro-3-methylhepta-2,4,6-trien-2-yl]oxymethyl]-4-methylcyclohexane?
The canonical SMILES for 1-[[(2E,4Z)-1,6-difluoro-3-methylhepta-2,4,6-trien-2-yl]oxymethyl]-4-methylcyclohexane is C=C(F)/C=C\C(C)=C(/CF)OCC1CCC(C)CC1.
What is the InChIKey of 1-[[(2E,4Z)-1,6-difluoro-3-methylhepta-2,4,6-trien-2-yl]oxymethyl]-4-methylcyclohexane?
The InChIKey is YRJCROPCNNLTJC-CPCUFIRASA-N. The full InChI is InChI=1S/C16H24F2O/c1-12-4-8-15(9-5-12)11-19-16(10-17)13(2)6-7-14(3)18/h6-7,12,15H,3-5,8-11H2,1-2H3/b7-6-,16-13+.
What are the key properties of 1-[[(2E,4Z)-1,6-difluoro-3-methylhepta-2,4,6-trien-2-yl]oxymethyl]-4-methylcyclohexane?
1-[[(2E,4Z)-1,6-difluoro-3-methylhepta-2,4,6-trien-2-yl]oxymethyl]-4-methylcyclohexane has a molecular weight of 270.36 g/mol, XLogP of 5.11, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2E,4Z)-1,6-difluoro-3-methylhepta-2,4,6-trien-2-yl]oxymethyl]-4-methylcyclohexane is sourced from PubChem (CID 134447529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).