2-(4-but-3-enylcyclohexyl)-5-[(2Z,4Z)-2-ethyl-3,4-difluoro-5-methoxyhexa-2,4-dienoxy]oxane

C24H38F2O3 — CID 143889256

IUPAC2-(4-but-3-enylcyclohexyl)-5-[(2Z,4Z)-2-ethyl-3,4-difluoro-5-methoxyhexa-2,4-dienoxy]oxane
SMILESC=CCCC1CCC(C2CCC(OC/C(CC)=C(F)/C(F)=C(\C)OC)CO2)CC1
InChIInChI=1S/C24H38F2O3/c1-5-7-8-18-9-11-20(12-10-18)22-14-13-21(16-29-22)28-15-19(6-2)24(26)23(25)17(3)27-4/h5,18,20-22H,1,6-16H2,2-4H3/b23-17-,24-19-
InChIKeyNRKGYCIXWFEYPU-DFLNSMJDSA-N
MW412.56 g/mol
LogP6.80
Rot. Bonds10

About 2-(4-but-3-enylcyclohexyl)-5-[(2Z,4Z)-2-ethyl-3,4-difluoro-5-methoxyhexa-2,4-dienoxy]oxane

2-(4-but-3-enylcyclohexyl)-5-[(2Z,4Z)-2-ethyl-3,4-difluoro-5-methoxyhexa-2,4-dienoxy]oxane (PubChem CID 143889256) has the molecular formula C24H38F2O3 and a molecular weight of 412.56 g/mol. Its IUPAC name is 2-(4-but-3-enylcyclohexyl)-5-[(2Z,4Z)-2-ethyl-3,4-difluoro-5-methoxyhexa-2,4-dienoxy]oxane.

Molecular Properties

Compound Name2-(4-but-3-enylcyclohexyl)-5-[(2Z,4Z)-2-ethyl-3,4-difluoro-5-methoxyhexa-2,4-dienoxy]oxane
PubChem CID143889256
Molecular FormulaC24H38F2O3
Molecular Weight412.56 g/mol
Exact Mass412.28
IUPAC Name2-(4-but-3-enylcyclohexyl)-5-[(2Z,4Z)-2-ethyl-3,4-difluoro-5-methoxyhexa-2,4-dienoxy]oxane
SMILESC=CCCC1CCC(C2CCC(OC/C(CC)=C(F)/C(F)=C(\C)OC)CO2)CC1
InChIInChI=1S/C24H38F2O3/c1-5-7-8-18-9-11-20(12-10-18)22-14-13-21(16-29-22)28-15-19(6-2)24(26)23(25)17(3)27-4/h5,18,20-22H,1,6-16H2,2-4H3/b23-17-,24-19-
InChIKeyNRKGYCIXWFEYPU-DFLNSMJDSA-N
XLogP6.80
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.56
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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
5-[2-[4-(4,4-difluorobut-3-enyl)cyclohexyl]ethyl]-2-[(E)-prop-1-enyl]oxane
CID 20599893
5-[2-[4-(2,2-Difluoroethenyl)cyclohexyl]ethyl]-2-(3-methoxyprop-1-enyl)oxane
CID 73690123
5-[2-[4-(4,4-Difluorobut-3-enyl)cyclohexyl]ethyl]-2-prop-1-enyloxane
CID 73690132
3-[[4-[(2Z,4Z)-4-(4-ethylcyclohexyl)-2,3-difluorohepta-2,4,6-trienyl]cyclohexyl]methoxy]-1-fluoro-6-methoxycyclohexene
CID 88953622
3-butyl-6-[[4-[(2Z,4Z)-4-(4-ethylcyclohexyl)-2,3-difluorohexa-2,4-dienyl]cyclohexyl]methoxy]-1-fluorocyclohexene
CID 88953623
2-[4-[[4-[2,3-Difluoro-4-(4-propylcyclohexyl)cyclohexa-2,4-dien-1-yl]cyclohexa-1,5-dien-1-yl]oxymethyl]-3-fluorocyclohex-2-en-1-yl]oxirane
CID 88953632
1-[4-[(1E,3Z,5Z)-5,6-difluoro-4-[4-[[(2E,4E)-5-fluoro-6-propoxyhexa-2,4-dien-3-yl]oxymethyl]cyclohexyl]hepta-1,3,5-trienyl]cyclohexyl]ethanol
CID 88953656
2-[[4-[(2Z,4Z)-2,3-difluoro-4-(4-methoxycyclohexyl)hepta-2,4,6-trienyl]cyclohexyl]methoxy]-3-fluoro-5-methoxycyclohexa-1,3-diene
CID 88953658
3-[(3Z,5E,7Z,9Z)-9-(4-ethenylcyclohexyl)-7,8-difluoro-6-methylidene-5-prop-2-enylideneundeca-3,7,9-trienoxy]-1-fluoro-6-methoxycyclohexene
CID 88953670
6-[(1S,4R)-4-butoxycyclohex-2-en-1-yl]-1,2-difluoro-3-[2-[4-[(4S)-3-fluoro-4-hexylcyclohex-2-en-1-yl]cyclohexyl]ethyl]cyclohexa-1,3-diene
CID 90437415
2-(4-But-3-enylcyclohexyl)-5-[(4-ethoxy-2,3-difluorocyclohexa-1,3-dien-1-yl)methoxy]oxane
CID 117749938

Frequently Asked Questions

What is the IUPAC name of 2-(4-but-3-enylcyclohexyl)-5-[(2Z,4Z)-2-ethyl-3,4-difluoro-5-methoxyhexa-2,4-dienoxy]oxane?
The IUPAC name of 2-(4-but-3-enylcyclohexyl)-5-[(2Z,4Z)-2-ethyl-3,4-difluoro-5-methoxyhexa-2,4-dienoxy]oxane (CID 143889256) is 2-(4-but-3-enylcyclohexyl)-5-[(2Z,4Z)-2-ethyl-3,4-difluoro-5-methoxyhexa-2,4-dienoxy]oxane.
What is the SMILES notation for 2-(4-but-3-enylcyclohexyl)-5-[(2Z,4Z)-2-ethyl-3,4-difluoro-5-methoxyhexa-2,4-dienoxy]oxane?
The canonical SMILES for 2-(4-but-3-enylcyclohexyl)-5-[(2Z,4Z)-2-ethyl-3,4-difluoro-5-methoxyhexa-2,4-dienoxy]oxane is C=CCCC1CCC(C2CCC(OC/C(CC)=C(F)/C(F)=C(\C)OC)CO2)CC1.
What is the InChIKey of 2-(4-but-3-enylcyclohexyl)-5-[(2Z,4Z)-2-ethyl-3,4-difluoro-5-methoxyhexa-2,4-dienoxy]oxane?
The InChIKey is NRKGYCIXWFEYPU-DFLNSMJDSA-N. The full InChI is InChI=1S/C24H38F2O3/c1-5-7-8-18-9-11-20(12-10-18)22-14-13-21(16-29-22)28-15-19(6-2)24(26)23(25)17(3)27-4/h5,18,20-22H,1,6-16H2,2-4H3/b23-17-,24-19-.
What are the key properties of 2-(4-but-3-enylcyclohexyl)-5-[(2Z,4Z)-2-ethyl-3,4-difluoro-5-methoxyhexa-2,4-dienoxy]oxane?
2-(4-but-3-enylcyclohexyl)-5-[(2Z,4Z)-2-ethyl-3,4-difluoro-5-methoxyhexa-2,4-dienoxy]oxane has a molecular weight of 412.56 g/mol, XLogP of 6.80, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-but-3-enylcyclohexyl)-5-[(2Z,4Z)-2-ethyl-3,4-difluoro-5-methoxyhexa-2,4-dienoxy]oxane is sourced from PubChem (CID 143889256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).