2-ethenyl-5-[[(3E,5E,7Z,9Z)-7-ethyl-8,9-difluoro-10-methoxy-6-methylundeca-3,5,7,9-tetraen-3-yl]oxymethyl]oxane

C23H34F2O3 — CID 143889646

IUPAC2-ethenyl-5-[[(3E,5E,7Z,9Z)-7-ethyl-8,9-difluoro-10-methoxy-6-methylundeca-3,5,7,9-tetraen-3-yl]oxymethyl]oxane
SMILESC=CC1CCC(CO/C(=C/C=C(C)/C(CC)=C(F)/C(F)=C(\C)OC)CC)CO1
InChIInChI=1S/C23H34F2O3/c1-7-19(27-14-18-11-13-20(8-2)28-15-18)12-10-16(4)21(9-3)23(25)22(24)17(5)26-6/h8,10,12,18,20H,2,7,9,11,13-15H2,1,3-6H3/b16-10+,19-12+,22-17-,23-21-
InChIKeyDPSNMSIYKYYOOL-IAAFSOQVSA-N
MW396.52 g/mol
LogP6.71
Rot. Bonds10

About 2-ethenyl-5-[[(3E,5E,7Z,9Z)-7-ethyl-8,9-difluoro-10-methoxy-6-methylundeca-3,5,7,9-tetraen-3-yl]oxymethyl]oxane

2-ethenyl-5-[[(3E,5E,7Z,9Z)-7-ethyl-8,9-difluoro-10-methoxy-6-methylundeca-3,5,7,9-tetraen-3-yl]oxymethyl]oxane (PubChem CID 143889646) has the molecular formula C23H34F2O3 and a molecular weight of 396.52 g/mol. Its IUPAC name is 2-ethenyl-5-[[(3E,5E,7Z,9Z)-7-ethyl-8,9-difluoro-10-methoxy-6-methylundeca-3,5,7,9-tetraen-3-yl]oxymethyl]oxane.

Molecular Properties

Compound Name2-ethenyl-5-[[(3E,5E,7Z,9Z)-7-ethyl-8,9-difluoro-10-methoxy-6-methylundeca-3,5,7,9-tetraen-3-yl]oxymethyl]oxane
PubChem CID143889646
Molecular FormulaC23H34F2O3
Molecular Weight396.52 g/mol
Exact Mass396.25
IUPAC Name2-ethenyl-5-[[(3E,5E,7Z,9Z)-7-ethyl-8,9-difluoro-10-methoxy-6-methylundeca-3,5,7,9-tetraen-3-yl]oxymethyl]oxane
SMILESC=CC1CCC(CO/C(=C/C=C(C)/C(CC)=C(F)/C(F)=C(\C)OC)CC)CO1
InChIInChI=1S/C23H34F2O3/c1-7-19(27-14-18-11-13-20(8-2)28-15-18)12-10-16(4)21(9-3)23(25)22(24)17(5)26-6/h8,10,12,18,20H,2,7,9,11,13-15H2,1,3-6H3/b16-10+,19-12+,22-17-,23-21-
InChIKeyDPSNMSIYKYYOOL-IAAFSOQVSA-N
XLogP6.71
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.52
LogP ≤ 56.71
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'}

Analyze 2-ethenyl-5-[[(3E,5E,7Z,9Z)-7-ethyl-8,9-difluoro-10-methoxy-6-methylundeca-3,5,7,9-tetraen-3-yl]oxymethyl]oxane with MolForge

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Related Compounds

6-[4-[(4-Ethoxy-3-fluorocyclohex-2-en-1-yl)methoxy]cyclohexa-2,4-dien-1-yl]-1,2-difluoro-3-(4-propylcyclohexa-2,4-dien-1-yl)cyclohexa-1,3-diene
CID 68363112
4-(8-Fluoro-6-methyl-5-methylidenenona-1,3-dien-4-yl)oxyoxane
CID 123801205
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
(3Z,7Z,11E)-3,4,12-trifluoro-14-methyl-5,6,9,10,13-pentamethylidene-2-[(Z)-prop-1-enoxy]-17-propoxyoctadeca-1,3,7,11-tetraene
CID 143772832
5-[difluoro-[(3E,7Z,11Z)-4,11,12-trifluoro-13-methoxy-5,6,9,10-tetramethylidenetetradeca-1,3,7,11,13-pentaen-2-yl]oxymethyl]-2-methyloxane
CID 143772901
2-Butyl-5-[[4-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]oxymethyl]oxane
CID 143889254
2-ethenyl-5-[[(6Z,8Z)-6-ethyl-7,8-difluoro-9-methoxy-5-methyldeca-6,8-dien-2-yl]oxymethyl]oxane
CID 143889269
2-butyl-5-[[4-[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]cyclohexa-1,3-dien-1-yl]oxymethyl]oxane
CID 143889272
2-but-3-enyl-5-[[(3E,5E,7Z,9Z)-7-ethyl-8,9-difluoro-10-methoxy-6-methylundeca-3,5,7,9-tetraen-3-yl]oxymethyl]oxane
CID 143889312
5-[[4-[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]cyclohexa-1,3-dien-1-yl]oxymethyl]-2-ethenyloxane
CID 143889335
5-[[(6Z,8Z)-6-ethyl-7,8-difluoro-9-methoxy-5-methyldeca-6,8-dien-2-yl]oxymethyl]-2-[(E)-prop-1-enyl]oxane
CID 143889350

Frequently Asked Questions

What is the IUPAC name of 2-ethenyl-5-[[(3E,5E,7Z,9Z)-7-ethyl-8,9-difluoro-10-methoxy-6-methylundeca-3,5,7,9-tetraen-3-yl]oxymethyl]oxane?
The IUPAC name of 2-ethenyl-5-[[(3E,5E,7Z,9Z)-7-ethyl-8,9-difluoro-10-methoxy-6-methylundeca-3,5,7,9-tetraen-3-yl]oxymethyl]oxane (CID 143889646) is 2-ethenyl-5-[[(3E,5E,7Z,9Z)-7-ethyl-8,9-difluoro-10-methoxy-6-methylundeca-3,5,7,9-tetraen-3-yl]oxymethyl]oxane.
What is the SMILES notation for 2-ethenyl-5-[[(3E,5E,7Z,9Z)-7-ethyl-8,9-difluoro-10-methoxy-6-methylundeca-3,5,7,9-tetraen-3-yl]oxymethyl]oxane?
The canonical SMILES for 2-ethenyl-5-[[(3E,5E,7Z,9Z)-7-ethyl-8,9-difluoro-10-methoxy-6-methylundeca-3,5,7,9-tetraen-3-yl]oxymethyl]oxane is C=CC1CCC(CO/C(=C/C=C(C)/C(CC)=C(F)/C(F)=C(\C)OC)CC)CO1.
What is the InChIKey of 2-ethenyl-5-[[(3E,5E,7Z,9Z)-7-ethyl-8,9-difluoro-10-methoxy-6-methylundeca-3,5,7,9-tetraen-3-yl]oxymethyl]oxane?
The InChIKey is DPSNMSIYKYYOOL-IAAFSOQVSA-N. The full InChI is InChI=1S/C23H34F2O3/c1-7-19(27-14-18-11-13-20(8-2)28-15-18)12-10-16(4)21(9-3)23(25)22(24)17(5)26-6/h8,10,12,18,20H,2,7,9,11,13-15H2,1,3-6H3/b16-10+,19-12+,22-17-,23-21-.
What are the key properties of 2-ethenyl-5-[[(3E,5E,7Z,9Z)-7-ethyl-8,9-difluoro-10-methoxy-6-methylundeca-3,5,7,9-tetraen-3-yl]oxymethyl]oxane?
2-ethenyl-5-[[(3E,5E,7Z,9Z)-7-ethyl-8,9-difluoro-10-methoxy-6-methylundeca-3,5,7,9-tetraen-3-yl]oxymethyl]oxane has a molecular weight of 396.52 g/mol, XLogP of 6.71, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethenyl-5-[[(3E,5E,7Z,9Z)-7-ethyl-8,9-difluoro-10-methoxy-6-methylundeca-3,5,7,9-tetraen-3-yl]oxymethyl]oxane is sourced from PubChem (CID 143889646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).