1-[[(3Z)-5-butoxy-3,4-difluorohexa-1,3,5-trien-2-yl]oxymethyl]-4-ethenylcyclohexane

C19H28F2O2 — CID 143243697

IUPAC1-[[(3Z)-5-butoxy-3,4-difluorohexa-1,3,5-trien-2-yl]oxymethyl]-4-ethenylcyclohexane
SMILESC=CC1CCC(COC(=C)/C(F)=C(/F)C(=C)OCCCC)CC1
InChIInChI=1S/C19H28F2O2/c1-5-7-12-22-14(3)18(20)19(21)15(4)23-13-17-10-8-16(6-2)9-11-17/h6,16-17H,2-5,7-13H2,1H3/b19-18-
InChIKeyZZHQQBVPUXBEHL-HNENSFHCSA-N
MW326.43 g/mol
LogP5.99
Rot. Bonds10

About 1-[[(3Z)-5-butoxy-3,4-difluorohexa-1,3,5-trien-2-yl]oxymethyl]-4-ethenylcyclohexane

1-[[(3Z)-5-butoxy-3,4-difluorohexa-1,3,5-trien-2-yl]oxymethyl]-4-ethenylcyclohexane (PubChem CID 143243697) has the molecular formula C19H28F2O2 and a molecular weight of 326.43 g/mol. Its IUPAC name is 1-[[(3Z)-5-butoxy-3,4-difluorohexa-1,3,5-trien-2-yl]oxymethyl]-4-ethenylcyclohexane.

Molecular Properties

Compound Name1-[[(3Z)-5-butoxy-3,4-difluorohexa-1,3,5-trien-2-yl]oxymethyl]-4-ethenylcyclohexane
PubChem CID143243697
Molecular FormulaC19H28F2O2
Molecular Weight326.43 g/mol
Exact Mass326.21
IUPAC Name1-[[(3Z)-5-butoxy-3,4-difluorohexa-1,3,5-trien-2-yl]oxymethyl]-4-ethenylcyclohexane
SMILESC=CC1CCC(COC(=C)/C(F)=C(/F)C(=C)OCCCC)CC1
InChIInChI=1S/C19H28F2O2/c1-5-7-12-22-14(3)18(20)19(21)15(4)23-13-17-10-8-16(6-2)9-11-17/h6,16-17H,2-5,7-13H2,1H3/b19-18-
InChIKeyZZHQQBVPUXBEHL-HNENSFHCSA-N
XLogP5.99
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.43
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[(3Z)-5-butoxy-3,4-difluorohexa-1,3,5-trien-2-yl]oxymethyl]-4-ethenylcyclohexane?
The IUPAC name of 1-[[(3Z)-5-butoxy-3,4-difluorohexa-1,3,5-trien-2-yl]oxymethyl]-4-ethenylcyclohexane (CID 143243697) is 1-[[(3Z)-5-butoxy-3,4-difluorohexa-1,3,5-trien-2-yl]oxymethyl]-4-ethenylcyclohexane.
What is the SMILES notation for 1-[[(3Z)-5-butoxy-3,4-difluorohexa-1,3,5-trien-2-yl]oxymethyl]-4-ethenylcyclohexane?
The canonical SMILES for 1-[[(3Z)-5-butoxy-3,4-difluorohexa-1,3,5-trien-2-yl]oxymethyl]-4-ethenylcyclohexane is C=CC1CCC(COC(=C)/C(F)=C(/F)C(=C)OCCCC)CC1.
What is the InChIKey of 1-[[(3Z)-5-butoxy-3,4-difluorohexa-1,3,5-trien-2-yl]oxymethyl]-4-ethenylcyclohexane?
The InChIKey is ZZHQQBVPUXBEHL-HNENSFHCSA-N. The full InChI is InChI=1S/C19H28F2O2/c1-5-7-12-22-14(3)18(20)19(21)15(4)23-13-17-10-8-16(6-2)9-11-17/h6,16-17H,2-5,7-13H2,1H3/b19-18-.
What are the key properties of 1-[[(3Z)-5-butoxy-3,4-difluorohexa-1,3,5-trien-2-yl]oxymethyl]-4-ethenylcyclohexane?
1-[[(3Z)-5-butoxy-3,4-difluorohexa-1,3,5-trien-2-yl]oxymethyl]-4-ethenylcyclohexane has a molecular weight of 326.43 g/mol, XLogP of 5.99, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3Z)-5-butoxy-3,4-difluorohexa-1,3,5-trien-2-yl]oxymethyl]-4-ethenylcyclohexane is sourced from PubChem (CID 143243697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).