2-but-3-enyl-5-[[4-[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]cyclohexa-1,3-dien-1-yl]oxymethyl]oxane

C24H34F2O3 — CID 143889562

IUPAC2-but-3-enyl-5-[[4-[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]cyclohexa-1,3-dien-1-yl]oxymethyl]oxane
SMILESC=CCCC1CCC(COC2=CC=C(/C(CC)=C(F)/C(F)=C(\C)OC)CC2)CO1
InChIInChI=1S/C24H34F2O3/c1-5-7-8-20-12-9-18(15-28-20)16-29-21-13-10-19(11-14-21)22(6-2)24(26)23(25)17(3)27-4/h5,10,13,18,20H,1,6-9,11-12,14-16H2,2-4H3/b23-17-,24-22-
InChIKeyGNKWAMTWCOWMGN-GQAHOOSCSA-N
MW408.53 g/mol
LogP6.85
Rot. Bonds10

About 2-but-3-enyl-5-[[4-[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]cyclohexa-1,3-dien-1-yl]oxymethyl]oxane

2-but-3-enyl-5-[[4-[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]cyclohexa-1,3-dien-1-yl]oxymethyl]oxane (PubChem CID 143889562) has the molecular formula C24H34F2O3 and a molecular weight of 408.53 g/mol. Its IUPAC name is 2-but-3-enyl-5-[[4-[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]cyclohexa-1,3-dien-1-yl]oxymethyl]oxane.

Molecular Properties

Compound Name2-but-3-enyl-5-[[4-[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]cyclohexa-1,3-dien-1-yl]oxymethyl]oxane
PubChem CID143889562
Molecular FormulaC24H34F2O3
Molecular Weight408.53 g/mol
Exact Mass408.25
IUPAC Name2-but-3-enyl-5-[[4-[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]cyclohexa-1,3-dien-1-yl]oxymethyl]oxane
SMILESC=CCCC1CCC(COC2=CC=C(/C(CC)=C(F)/C(F)=C(\C)OC)CC2)CO1
InChIInChI=1S/C24H34F2O3/c1-5-7-8-20-12-9-18(15-28-20)16-29-21-13-10-19(11-14-21)22(6-2)24(26)23(25)17(3)27-4/h5,10,13,18,20H,1,6-9,11-12,14-16H2,2-4H3/b23-17-,24-22-
InChIKeyGNKWAMTWCOWMGN-GQAHOOSCSA-N
XLogP6.85
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.53
LogP ≤ 56.85
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

2-(4-But-3-enylcyclohexyl)-5-[(4-ethoxy-2,3-difluorocyclohexa-1,3-dien-1-yl)oxymethyl]oxane
CID 117749903
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-[2-(4-Ethoxy-5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)ethyl]-5-propyloxane
CID 121476191
5-[(4-Ethyl-5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)oxy-difluoromethyl]-2-propyloxane
CID 121476212
5-[(4-Ethyl-5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)oxymethyl]-2-propyloxane
CID 121476216
2-Methyl-5-[(5,5,6,6-tetrafluoro-4-methylcyclohexa-1,3-dien-1-yl)oxymethyl]oxane
CID 137537754
5-[Difluoro-(5,5,6,6-tetrafluoro-4-methylcyclohexa-1,3-dien-1-yl)oxymethyl]-2-methyloxane
CID 137537756
2-[2-(4-Ethoxy-5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)ethyl]-5-methyloxane
CID 137537813
2-[[4-[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]cyclohexa-1,3-dien-1-yl]oxymethyl]-5-propyloxane
CID 143889224
5-[[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]oxymethyl]-2-(4-ethylcyclohexyl)oxane
CID 143889232
5-[[(6Z,8Z)-6-ethyl-7,8-difluoro-9-methoxy-5-methyldeca-6,8-dien-2-yl]oxymethyl]-2-propyloxane
CID 143889241

Frequently Asked Questions

What is the IUPAC name of 2-but-3-enyl-5-[[4-[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]cyclohexa-1,3-dien-1-yl]oxymethyl]oxane?
The IUPAC name of 2-but-3-enyl-5-[[4-[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]cyclohexa-1,3-dien-1-yl]oxymethyl]oxane (CID 143889562) is 2-but-3-enyl-5-[[4-[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]cyclohexa-1,3-dien-1-yl]oxymethyl]oxane.
What is the SMILES notation for 2-but-3-enyl-5-[[4-[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]cyclohexa-1,3-dien-1-yl]oxymethyl]oxane?
The canonical SMILES for 2-but-3-enyl-5-[[4-[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]cyclohexa-1,3-dien-1-yl]oxymethyl]oxane is C=CCCC1CCC(COC2=CC=C(/C(CC)=C(F)/C(F)=C(\C)OC)CC2)CO1.
What is the InChIKey of 2-but-3-enyl-5-[[4-[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]cyclohexa-1,3-dien-1-yl]oxymethyl]oxane?
The InChIKey is GNKWAMTWCOWMGN-GQAHOOSCSA-N. The full InChI is InChI=1S/C24H34F2O3/c1-5-7-8-20-12-9-18(15-28-20)16-29-21-13-10-19(11-14-21)22(6-2)24(26)23(25)17(3)27-4/h5,10,13,18,20H,1,6-9,11-12,14-16H2,2-4H3/b23-17-,24-22-.
What are the key properties of 2-but-3-enyl-5-[[4-[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]cyclohexa-1,3-dien-1-yl]oxymethyl]oxane?
2-but-3-enyl-5-[[4-[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]cyclohexa-1,3-dien-1-yl]oxymethyl]oxane has a molecular weight of 408.53 g/mol, XLogP of 6.85, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-3-enyl-5-[[4-[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]cyclohexa-1,3-dien-1-yl]oxymethyl]oxane is sourced from PubChem (CID 143889562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).