2-[4-[[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]oxymethyl]cyclohexyl]-5-propyloxane

C23H38F2O3 — CID 143889251

IUPAC2-[4-[[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]oxymethyl]cyclohexyl]-5-propyloxane
SMILESCCCC1CCC(C2CCC(CO/C(CC)=C(F)/C(F)=C(\C)OC)CC2)OC1
InChIInChI=1S/C23H38F2O3/c1-5-7-17-10-13-21(28-14-17)19-11-8-18(9-12-19)15-27-20(6-2)23(25)22(24)16(3)26-4/h17-19,21H,5-15H2,1-4H3/b22-16-,23-20-
InChIKeySBWICIVZQGFDLP-ZCLVMIFNSA-N
MW400.55 g/mol
LogP6.84
Rot. Bonds9

About 2-[4-[[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]oxymethyl]cyclohexyl]-5-propyloxane

2-[4-[[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]oxymethyl]cyclohexyl]-5-propyloxane (PubChem CID 143889251) has the molecular formula C23H38F2O3 and a molecular weight of 400.55 g/mol. Its IUPAC name is 2-[4-[[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]oxymethyl]cyclohexyl]-5-propyloxane.

Molecular Properties

Compound Name2-[4-[[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]oxymethyl]cyclohexyl]-5-propyloxane
PubChem CID143889251
Molecular FormulaC23H38F2O3
Molecular Weight400.55 g/mol
Exact Mass400.28
IUPAC Name2-[4-[[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]oxymethyl]cyclohexyl]-5-propyloxane
SMILESCCCC1CCC(C2CCC(CO/C(CC)=C(F)/C(F)=C(\C)OC)CC2)OC1
InChIInChI=1S/C23H38F2O3/c1-5-7-17-10-13-21(28-14-17)19-11-8-18(9-12-19)15-27-20(6-2)23(25)22(24)16(3)26-4/h17-19,21H,5-15H2,1-4H3/b22-16-,23-20-
InChIKeySBWICIVZQGFDLP-ZCLVMIFNSA-N
XLogP6.84
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.55
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7,8-difluoro-2,5,6-trimethyl-3,4,4a,5-tetrahydro-2H-chromene
CID 90128196
5-[[4-(4-Butoxy-2,3-difluorocyclohexa-1,3-dien-1-yl)cyclohexyl]oxymethyl]-2-propyloxane
CID 117749921
2-Butyl-5-[[4-(2,3-difluoro-6-methyl-4-propoxycyclohexa-1,3-dien-1-yl)cyclohexyl]oxymethyl]oxane
CID 117749948
2-(4-But-3-enylcyclohexyl)-5-(4-ethoxy-5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)oxane
CID 121476258
2-[2-(4-Ethoxy-5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)ethyl]-5-(4-pentylcyclohexyl)oxane
CID 121476292
2-[2-(4-Ethoxy-5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)ethyl]-5-(4-methylcyclohexyl)oxane
CID 121478627
5-(4-Ethoxy-5,6-difluorocyclohexa-1,3-dien-1-yl)-2-(4-propylcyclohexyl)oxane
CID 137398085
2-butyl-5-(4-pentylcyclohexyl)-6-(trifluoromethyl)-3,4-dihydro-2H-pyran
CID 140011575
1-Butoxy-5,6-difluoro-4-[(4-propylcyclohexyl)methoxy]cyclohexa-1,3-diene
CID 142342619
5-[[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]oxymethyl]-2-(4-ethylcyclohexyl)oxane
CID 143889232
2-[5-(2,3-Difluoro-4-methoxycyclohexa-1,3-dien-1-yl)hexan-2-yloxymethyl]-5-pentyloxane
CID 143889260
2-[[(2Z,4Z)-3,4-difluoro-5-methoxyhepta-2,4-dien-2-yl]oxymethyl]-5-(4-ethylcyclohexyl)oxane
CID 143889275

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]oxymethyl]cyclohexyl]-5-propyloxane?
The IUPAC name of 2-[4-[[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]oxymethyl]cyclohexyl]-5-propyloxane (CID 143889251) is 2-[4-[[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]oxymethyl]cyclohexyl]-5-propyloxane.
What is the SMILES notation for 2-[4-[[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]oxymethyl]cyclohexyl]-5-propyloxane?
The canonical SMILES for 2-[4-[[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]oxymethyl]cyclohexyl]-5-propyloxane is CCCC1CCC(C2CCC(CO/C(CC)=C(F)/C(F)=C(\C)OC)CC2)OC1.
What is the InChIKey of 2-[4-[[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]oxymethyl]cyclohexyl]-5-propyloxane?
The InChIKey is SBWICIVZQGFDLP-ZCLVMIFNSA-N. The full InChI is InChI=1S/C23H38F2O3/c1-5-7-17-10-13-21(28-14-17)19-11-8-18(9-12-19)15-27-20(6-2)23(25)22(24)16(3)26-4/h17-19,21H,5-15H2,1-4H3/b22-16-,23-20-.
What are the key properties of 2-[4-[[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]oxymethyl]cyclohexyl]-5-propyloxane?
2-[4-[[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]oxymethyl]cyclohexyl]-5-propyloxane has a molecular weight of 400.55 g/mol, XLogP of 6.84, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]oxymethyl]cyclohexyl]-5-propyloxane is sourced from PubChem (CID 143889251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).