2-but-3-enyl-5-[5-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)hexan-2-yloxymethyl]oxane

C23H36F2O3 — CID 143889380

IUPAC2-but-3-enyl-5-[5-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)hexan-2-yloxymethyl]oxane
SMILESC=CCCC1CCC(COC(C)CCC(C)C2=C(F)C(F)=C(OC)CC2)CO1
InChIInChI=1S/C23H36F2O3/c1-5-6-7-19-11-10-18(15-28-19)14-27-17(3)9-8-16(2)20-12-13-21(26-4)23(25)22(20)24/h5,16-19H,1,6-15H2,2-4H3
InChIKeyLXKNTGMDCQWGDA-UHFFFAOYSA-N
MW398.53 g/mol
LogP6.41
Rot. Bonds11

About 2-but-3-enyl-5-[5-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)hexan-2-yloxymethyl]oxane

2-but-3-enyl-5-[5-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)hexan-2-yloxymethyl]oxane (PubChem CID 143889380) has the molecular formula C23H36F2O3 and a molecular weight of 398.53 g/mol. Its IUPAC name is 2-but-3-enyl-5-[5-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)hexan-2-yloxymethyl]oxane.

Molecular Properties

Compound Name2-but-3-enyl-5-[5-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)hexan-2-yloxymethyl]oxane
PubChem CID143889380
Molecular FormulaC23H36F2O3
Molecular Weight398.53 g/mol
Exact Mass398.26
IUPAC Name2-but-3-enyl-5-[5-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)hexan-2-yloxymethyl]oxane
SMILESC=CCCC1CCC(COC(C)CCC(C)C2=C(F)C(F)=C(OC)CC2)CO1
InChIInChI=1S/C23H36F2O3/c1-5-6-7-19-11-10-18(15-28-19)14-27-17(3)9-8-16(2)20-12-13-21(26-4)23(25)22(20)24/h5,16-19H,1,6-15H2,2-4H3
InChIKeyLXKNTGMDCQWGDA-UHFFFAOYSA-N
XLogP6.41
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.53
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-ethoxy-5,6-difluoro-4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexa-1,3-diene
CID 71018135
5-ethoxy-1,3-difluoro-2-[3-[4-[(Z,2S)-2-methyl-3-methylidenehept-4-enyl]cyclohexa-1,3-dien-1-yl]butan-2-yl]cyclohexene
CID 89277386
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
(3S,5R)-3-butyl-1-ethoxy-5-ethyl-2-[(4R)-4-fluorocyclohexen-1-yl]cyclohexene
CID 118018547
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-(4-But-3-enylcyclohexyl)-5-(4-ethoxy-5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)oxane
CID 121476258
5-[Difluoro-(5,5,6,6-tetrafluoro-4-propylcyclohexa-1,3-dien-1-yl)oxymethyl]-2-[4-(4-pentylcyclohexyl)cyclohexyl]oxane
CID 121476367
5-[Difluoro-(5,5,6,6-tetrafluoro-4-propylcyclohexa-1,3-dien-1-yl)oxymethyl]-2-[4-(4-methylcyclohexyl)cyclohexyl]oxane
CID 121478635

Frequently Asked Questions

What is the IUPAC name of 2-but-3-enyl-5-[5-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)hexan-2-yloxymethyl]oxane?
The IUPAC name of 2-but-3-enyl-5-[5-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)hexan-2-yloxymethyl]oxane (CID 143889380) is 2-but-3-enyl-5-[5-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)hexan-2-yloxymethyl]oxane.
What is the SMILES notation for 2-but-3-enyl-5-[5-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)hexan-2-yloxymethyl]oxane?
The canonical SMILES for 2-but-3-enyl-5-[5-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)hexan-2-yloxymethyl]oxane is C=CCCC1CCC(COC(C)CCC(C)C2=C(F)C(F)=C(OC)CC2)CO1.
What is the InChIKey of 2-but-3-enyl-5-[5-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)hexan-2-yloxymethyl]oxane?
The InChIKey is LXKNTGMDCQWGDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36F2O3/c1-5-6-7-19-11-10-18(15-28-19)14-27-17(3)9-8-16(2)20-12-13-21(26-4)23(25)22(20)24/h5,16-19H,1,6-15H2,2-4H3.
What are the key properties of 2-but-3-enyl-5-[5-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)hexan-2-yloxymethyl]oxane?
2-but-3-enyl-5-[5-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)hexan-2-yloxymethyl]oxane has a molecular weight of 398.53 g/mol, XLogP of 6.41, 11 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-[5-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)hexan-2-yloxymethyl]oxane is sourced from PubChem (CID 143889380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).