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

C24H38F2O3 — CID 143889778

IUPAC2-but-3-enyl-5-[4-[[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]oxymethyl]cyclohexyl]oxane
SMILESC=CCCC1CCC(C2CCC(CO/C(CC)=C(F)/C(F)=C(\C)OC)CC2)CO1
InChIInChI=1S/C24H38F2O3/c1-5-7-8-21-14-13-20(16-28-21)19-11-9-18(10-12-19)15-29-22(6-2)24(26)23(25)17(3)27-4/h5,18-21H,1,6-16H2,2-4H3/b23-17-,24-22-
InChIKeyJFIUXTFLXYXKSQ-GQAHOOSCSA-N
MW412.56 g/mol
LogP7.01
Rot. Bonds10

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

2-but-3-enyl-5-[4-[[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]oxymethyl]cyclohexyl]oxane (PubChem CID 143889778) has the molecular formula C24H38F2O3 and a molecular weight of 412.56 g/mol. Its IUPAC name is 2-but-3-enyl-5-[4-[[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]oxymethyl]cyclohexyl]oxane.

Molecular Properties

Compound Name2-but-3-enyl-5-[4-[[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]oxymethyl]cyclohexyl]oxane
PubChem CID143889778
Molecular FormulaC24H38F2O3
Molecular Weight412.56 g/mol
Exact Mass412.28
IUPAC Name2-but-3-enyl-5-[4-[[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]oxymethyl]cyclohexyl]oxane
SMILESC=CCCC1CCC(C2CCC(CO/C(CC)=C(F)/C(F)=C(\C)OC)CC2)CO1
InChIInChI=1S/C24H38F2O3/c1-5-7-8-21-14-13-20(16-28-21)19-11-9-18(10-12-19)15-29-22(6-2)24(26)23(25)17(3)27-4/h5,18-21H,1,6-16H2,2-4H3/b23-17-,24-22-
InChIKeyJFIUXTFLXYXKSQ-GQAHOOSCSA-N
XLogP7.01
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 ≤ 57.01
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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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]oxymethyl]cyclohexyl]oxane?
The IUPAC name of 2-but-3-enyl-5-[4-[[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]oxymethyl]cyclohexyl]oxane (CID 143889778) is 2-but-3-enyl-5-[4-[[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]oxymethyl]cyclohexyl]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]oxymethyl]cyclohexyl]oxane?
The canonical SMILES for 2-but-3-enyl-5-[4-[[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]oxymethyl]cyclohexyl]oxane is C=CCCC1CCC(C2CCC(CO/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]oxymethyl]cyclohexyl]oxane?
The InChIKey is JFIUXTFLXYXKSQ-GQAHOOSCSA-N. The full InChI is InChI=1S/C24H38F2O3/c1-5-7-8-21-14-13-20(16-28-21)19-11-9-18(10-12-19)15-29-22(6-2)24(26)23(25)17(3)27-4/h5,18-21H,1,6-16H2,2-4H3/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]oxymethyl]cyclohexyl]oxane?
2-but-3-enyl-5-[4-[[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]oxymethyl]cyclohexyl]oxane has a molecular weight of 412.56 g/mol, XLogP of 7.01, 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]oxymethyl]cyclohexyl]oxane is sourced from PubChem (CID 143889778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).