1-[[(3Z)-3,4-difluoro-5-[(4-methylcyclohexyl)methoxy]hexa-1,3,5-trien-2-yl]oxymethyl]-4-methylcyclohexane;ethane

C28H52F2O2 — CID 143291818

IUPAC1-[[(3Z)-3,4-difluoro-5-[(4-methylcyclohexyl)methoxy]hexa-1,3,5-trien-2-yl]oxymethyl]-4-methylcyclohexane;ethane
SMILESC=C(OCC1CCC(C)CC1)/C(F)=C(/F)C(=C)OCC1CCC(C)CC1.CC.CC.CC
InChIInChI=1S/C22H34F2O2.3C2H6/c1-15-5-9-19(10-6-15)13-25-17(3)21(23)22(24)18(4)26-14-20-11-7-16(2)8-12-20;3*1-2/h15-16,19-20H,3-14H2,1-2H3;3*1-2H3/b22-21-;;;
InChIKeyMHXOYNSRGJOMMH-FAIYXUOWSA-N
MW458.72 g/mol
LogP9.93
Rot. Bonds8

About 1-[[(3Z)-3,4-difluoro-5-[(4-methylcyclohexyl)methoxy]hexa-1,3,5-trien-2-yl]oxymethyl]-4-methylcyclohexane;ethane

1-[[(3Z)-3,4-difluoro-5-[(4-methylcyclohexyl)methoxy]hexa-1,3,5-trien-2-yl]oxymethyl]-4-methylcyclohexane;ethane (PubChem CID 143291818) has the molecular formula C28H52F2O2 and a molecular weight of 458.72 g/mol. Its IUPAC name is 1-[[(3Z)-3,4-difluoro-5-[(4-methylcyclohexyl)methoxy]hexa-1,3,5-trien-2-yl]oxymethyl]-4-methylcyclohexane;ethane.

Molecular Properties

Compound Name1-[[(3Z)-3,4-difluoro-5-[(4-methylcyclohexyl)methoxy]hexa-1,3,5-trien-2-yl]oxymethyl]-4-methylcyclohexane;ethane
PubChem CID143291818
Molecular FormulaC28H52F2O2
Molecular Weight458.72 g/mol
Exact Mass458.39
IUPAC Name1-[[(3Z)-3,4-difluoro-5-[(4-methylcyclohexyl)methoxy]hexa-1,3,5-trien-2-yl]oxymethyl]-4-methylcyclohexane;ethane
SMILESC=C(OCC1CCC(C)CC1)/C(F)=C(/F)C(=C)OCC1CCC(C)CC1.CC.CC.CC
InChIInChI=1S/C22H34F2O2.3C2H6/c1-15-5-9-19(10-6-15)13-25-17(3)21(23)22(24)18(4)26-14-20-11-7-16(2)8-12-20;3*1-2/h15-16,19-20H,3-14H2,1-2H3;3*1-2H3/b22-21-;;;
InChIKeyMHXOYNSRGJOMMH-FAIYXUOWSA-N
XLogP9.93
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.72
LogP ≤ 59.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[[(3Z)-3,4-difluoro-5-[(4-methylcyclohexyl)methoxy]hexa-1,3,5-trien-2-yl]oxymethyl]-4-methylcyclohexane;ethane with MolForge

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Launch Full Analysis

Related Compounds

1-[[(3Z)-5-ethoxy-3,4-difluorohexa-1,3,5-trien-2-yl]oxymethyl]-4-methylcyclohexane
CID 143286437
1-[[(3Z)-3,4-difluoro-5-methylidenehepta-1,3-dien-2-yl]oxymethyl]-4-propylcyclohexane
CID 145027741
(3Z)-5-(cyclohexylmethoxy)-3,4-difluorohexa-1,3,5-trien-2-ol
CID 126727548
1-[[(3Z)-3,4-difluorohexa-1,3,5-trien-2-yl]oxymethyl]-4-ethylcyclohexane
CID 143291802
ethane;(4-methylcyclohexyl)methyl acetate
CID 144507702
2-methyl-5-[[(3Z,7Z)-3,4,7,8-tetrafluoro-9-methyl-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]oxymethyl]oxane
CID 145301366
(4-methylcyclohexyl)methyl 2-methylprop-2-enoate
CID 22737447
1-O-ethyl 3-O-[[4-[2-[(4-methylcyclohexyl)methoxycarbonyl]prop-2-enoyloxymethyl]cyclohexyl]methyl] 2-methylidenepropanedioate
CID 130278851
1-(4-butoxycyclohexyl)-4-[4-[[(3Z)-3,4-difluoro-5-methoxyhexa-1,3,5-trien-2-yl]oxymethyl]cyclohexyl]-2,3-difluorobenzene
CID 143908847
1-[[(2Z,4E)-2-ethoxy-3,4-difluorohexa-2,4-dienoxy]methyl]-4-methylcyclohexane
CID 144714635
(4-methylcyclohexyl)methyl 2-methylpropyl carbonate
CID 68661013
ethane;(4-methylcyclohexyl)methanol
CID 142233866

Frequently Asked Questions

What is the IUPAC name of 1-[[(3Z)-3,4-difluoro-5-[(4-methylcyclohexyl)methoxy]hexa-1,3,5-trien-2-yl]oxymethyl]-4-methylcyclohexane;ethane?
The IUPAC name of 1-[[(3Z)-3,4-difluoro-5-[(4-methylcyclohexyl)methoxy]hexa-1,3,5-trien-2-yl]oxymethyl]-4-methylcyclohexane;ethane (CID 143291818) is 1-[[(3Z)-3,4-difluoro-5-[(4-methylcyclohexyl)methoxy]hexa-1,3,5-trien-2-yl]oxymethyl]-4-methylcyclohexane;ethane.
What is the SMILES notation for 1-[[(3Z)-3,4-difluoro-5-[(4-methylcyclohexyl)methoxy]hexa-1,3,5-trien-2-yl]oxymethyl]-4-methylcyclohexane;ethane?
The canonical SMILES for 1-[[(3Z)-3,4-difluoro-5-[(4-methylcyclohexyl)methoxy]hexa-1,3,5-trien-2-yl]oxymethyl]-4-methylcyclohexane;ethane is C=C(OCC1CCC(C)CC1)/C(F)=C(/F)C(=C)OCC1CCC(C)CC1.CC.CC.CC.
What is the InChIKey of 1-[[(3Z)-3,4-difluoro-5-[(4-methylcyclohexyl)methoxy]hexa-1,3,5-trien-2-yl]oxymethyl]-4-methylcyclohexane;ethane?
The InChIKey is MHXOYNSRGJOMMH-FAIYXUOWSA-N. The full InChI is InChI=1S/C22H34F2O2.3C2H6/c1-15-5-9-19(10-6-15)13-25-17(3)21(23)22(24)18(4)26-14-20-11-7-16(2)8-12-20;3*1-2/h15-16,19-20H,3-14H2,1-2H3;3*1-2H3/b22-21-;;;.
What are the key properties of 1-[[(3Z)-3,4-difluoro-5-[(4-methylcyclohexyl)methoxy]hexa-1,3,5-trien-2-yl]oxymethyl]-4-methylcyclohexane;ethane?
1-[[(3Z)-3,4-difluoro-5-[(4-methylcyclohexyl)methoxy]hexa-1,3,5-trien-2-yl]oxymethyl]-4-methylcyclohexane;ethane has a molecular weight of 458.72 g/mol, XLogP of 9.93, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3Z)-3,4-difluoro-5-[(4-methylcyclohexyl)methoxy]hexa-1,3,5-trien-2-yl]oxymethyl]-4-methylcyclohexane;ethane is sourced from PubChem (CID 143291818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).