1-[[(3Z)-5-ethoxy-3,4-difluorohexa-1,3,5-trien-2-yl]oxymethyl]-4-[(E)-prop-1-enyl]cyclohexane

C18H26F2O2 — CID 144714605

IUPAC1-[[(3Z)-5-ethoxy-3,4-difluorohexa-1,3,5-trien-2-yl]oxymethyl]-4-[(E)-prop-1-enyl]cyclohexane
SMILESC=C(OCC)/C(F)=C(/F)C(=C)OCC1CCC(/C=C/C)CC1
InChIInChI=1S/C18H26F2O2/c1-5-7-15-8-10-16(11-9-15)12-22-14(4)18(20)17(19)13(3)21-6-2/h5,7,15-16H,3-4,6,8-12H2,1-2H3/b7-5+,18-17-
InChIKeyPJNAVHNAJPSASL-KFFQXIENSA-N
MW312.40 g/mol
LogP5.60
Rot. Bonds8

About 1-[[(3Z)-5-ethoxy-3,4-difluorohexa-1,3,5-trien-2-yl]oxymethyl]-4-[(E)-prop-1-enyl]cyclohexane

1-[[(3Z)-5-ethoxy-3,4-difluorohexa-1,3,5-trien-2-yl]oxymethyl]-4-[(E)-prop-1-enyl]cyclohexane (PubChem CID 144714605) has the molecular formula C18H26F2O2 and a molecular weight of 312.40 g/mol. Its IUPAC name is 1-[[(3Z)-5-ethoxy-3,4-difluorohexa-1,3,5-trien-2-yl]oxymethyl]-4-[(E)-prop-1-enyl]cyclohexane.

Molecular Properties

Compound Name1-[[(3Z)-5-ethoxy-3,4-difluorohexa-1,3,5-trien-2-yl]oxymethyl]-4-[(E)-prop-1-enyl]cyclohexane
PubChem CID144714605
Molecular FormulaC18H26F2O2
Molecular Weight312.40 g/mol
Exact Mass312.19
IUPAC Name1-[[(3Z)-5-ethoxy-3,4-difluorohexa-1,3,5-trien-2-yl]oxymethyl]-4-[(E)-prop-1-enyl]cyclohexane
SMILESC=C(OCC)/C(F)=C(/F)C(=C)OCC1CCC(/C=C/C)CC1
InChIInChI=1S/C18H26F2O2/c1-5-7-15-8-10-16(11-9-15)12-22-14(4)18(20)17(19)13(3)21-6-2/h5,7,15-16H,3-4,6,8-12H2,1-2H3/b7-5+,18-17-
InChIKeyPJNAVHNAJPSASL-KFFQXIENSA-N
XLogP5.60
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.40
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-[2-[4-(2,2-difluoroethenyl)cyclohexyl]ethyl]-2-[(E)-3-methoxyprop-1-enyl]oxane
CID 20599877
1-[1-(2-Ethylpentoxy)ethyl]-5-fluoro-4-(fluoromethyl)cyclohexa-1,3-diene
CID 70950800
5-[2-[4-(2,2-Difluoroethenyl)cyclohexyl]ethyl]-2-(3-methoxyprop-1-enyl)oxane
CID 73690123
1,5-Difluoro-2-(1,1,2,3,3,3-hexafluoropropoxy)-5-[4-[4-(methoxymethyl)cyclohexyl]cyclohexyl]cyclohexa-1,3-diene
CID 88372341
3-[[4-[(2Z,4Z)-4-(4-ethylcyclohexyl)-2,3-difluorohepta-2,4,6-trienyl]cyclohexyl]methoxy]-1-fluoro-6-methoxycyclohexene
CID 88953622
1-Ethenyl-2,3,5,6-tetrafluoro-4-[[4-(methoxymethyl)cyclohexyl]methoxy]cyclohexa-1,3-diene
CID 118882410
5,5,6,6-Tetrafluoro-1-(4-pentylcyclohexyl)-4-prop-2-enoxycyclohexa-1,3-diene
CID 121476166
5,5,6,6-Tetrafluoro-1-(4-methylcyclohexyl)-4-prop-2-enoxycyclohexa-1,3-diene
CID 121478608
1-[[(1E,3E,5Z)-5,6-difluoro-4-methoxyhexa-1,3,5-trienoxy]methyl]-4-methylcyclohexane
CID 126727545
1-ethenyl-4-[[(1Z,3Z,5Z)-5-ethoxy-1,6-difluorohexa-1,3,5-trien-2-yl]oxymethyl]cyclohexane
CID 126727546
1-ethenyl-4-[[(1E,3E,5Z)-4-ethoxy-5,6-difluorohexa-1,3,5-trienoxy]methyl]cyclohexane
CID 126727553
(3Z)-5-[(4-ethenylcyclohexyl)methoxy]-3,4-difluorohexa-1,3,5-trien-2-ol
CID 126727582

Frequently Asked Questions

What is the IUPAC name of 1-[[(3Z)-5-ethoxy-3,4-difluorohexa-1,3,5-trien-2-yl]oxymethyl]-4-[(E)-prop-1-enyl]cyclohexane?
The IUPAC name of 1-[[(3Z)-5-ethoxy-3,4-difluorohexa-1,3,5-trien-2-yl]oxymethyl]-4-[(E)-prop-1-enyl]cyclohexane (CID 144714605) is 1-[[(3Z)-5-ethoxy-3,4-difluorohexa-1,3,5-trien-2-yl]oxymethyl]-4-[(E)-prop-1-enyl]cyclohexane.
What is the SMILES notation for 1-[[(3Z)-5-ethoxy-3,4-difluorohexa-1,3,5-trien-2-yl]oxymethyl]-4-[(E)-prop-1-enyl]cyclohexane?
The canonical SMILES for 1-[[(3Z)-5-ethoxy-3,4-difluorohexa-1,3,5-trien-2-yl]oxymethyl]-4-[(E)-prop-1-enyl]cyclohexane is C=C(OCC)/C(F)=C(/F)C(=C)OCC1CCC(/C=C/C)CC1.
What is the InChIKey of 1-[[(3Z)-5-ethoxy-3,4-difluorohexa-1,3,5-trien-2-yl]oxymethyl]-4-[(E)-prop-1-enyl]cyclohexane?
The InChIKey is PJNAVHNAJPSASL-KFFQXIENSA-N. The full InChI is InChI=1S/C18H26F2O2/c1-5-7-15-8-10-16(11-9-15)12-22-14(4)18(20)17(19)13(3)21-6-2/h5,7,15-16H,3-4,6,8-12H2,1-2H3/b7-5+,18-17-.
What are the key properties of 1-[[(3Z)-5-ethoxy-3,4-difluorohexa-1,3,5-trien-2-yl]oxymethyl]-4-[(E)-prop-1-enyl]cyclohexane?
1-[[(3Z)-5-ethoxy-3,4-difluorohexa-1,3,5-trien-2-yl]oxymethyl]-4-[(E)-prop-1-enyl]cyclohexane has a molecular weight of 312.40 g/mol, XLogP of 5.60, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3Z)-5-ethoxy-3,4-difluorohexa-1,3,5-trien-2-yl]oxymethyl]-4-[(E)-prop-1-enyl]cyclohexane is sourced from PubChem (CID 144714605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).