(3Z,5E,10Z,12Z)-5-[(1E)-2,3-difluorobuta-1,3-dienyl]-6-methyl-1-oxacyclotetradeca-3,5,10,12-tetraen-8-one

C18H20F2O2 — CID 145218705

IUPAC(3Z,5E,10Z,12Z)-5-[(1E)-2,3-difluorobuta-1,3-dienyl]-6-methyl-1-oxacyclotetradeca-3,5,10,12-tetraen-8-one
SMILESC=C(F)/C(F)=C\C1=C(/C)CC(=O)C/C=C\C=C/COC/C=C\1
InChIInChI=1S/C18H20F2O2/c1-14-12-17(21)9-5-3-4-6-10-22-11-7-8-16(14)13-18(20)15(2)19/h3-8,13H,2,9-12H2,1H3/b5-3-,6-4-,8-7-,16-14+,18-13+
InChIKeyUQLUOEKRSSTOCR-XPAVPZQPSA-N
MW306.35 g/mol
LogP4.69
Rot. Bonds2

About (3Z,5E,10Z,12Z)-5-[(1E)-2,3-difluorobuta-1,3-dienyl]-6-methyl-1-oxacyclotetradeca-3,5,10,12-tetraen-8-one

(3Z,5E,10Z,12Z)-5-[(1E)-2,3-difluorobuta-1,3-dienyl]-6-methyl-1-oxacyclotetradeca-3,5,10,12-tetraen-8-one (PubChem CID 145218705) has the molecular formula C18H20F2O2 and a molecular weight of 306.35 g/mol. Its IUPAC name is (3Z,5E,10Z,12Z)-5-[(1E)-2,3-difluorobuta-1,3-dienyl]-6-methyl-1-oxacyclotetradeca-3,5,10,12-tetraen-8-one.

Molecular Properties

Compound Name(3Z,5E,10Z,12Z)-5-[(1E)-2,3-difluorobuta-1,3-dienyl]-6-methyl-1-oxacyclotetradeca-3,5,10,12-tetraen-8-one
PubChem CID145218705
Molecular FormulaC18H20F2O2
Molecular Weight306.35 g/mol
Exact Mass306.14
IUPAC Name(3Z,5E,10Z,12Z)-5-[(1E)-2,3-difluorobuta-1,3-dienyl]-6-methyl-1-oxacyclotetradeca-3,5,10,12-tetraen-8-one
SMILESC=C(F)/C(F)=C\C1=C(/C)CC(=O)C/C=C\C=C/COC/C=C\1
InChIInChI=1S/C18H20F2O2/c1-14-12-17(21)9-5-3-4-6-10-22-11-7-8-16(14)13-18(20)15(2)19/h3-8,13H,2,9-12H2,1H3/b5-3-,6-4-,8-7-,16-14+,18-13+
InChIKeyUQLUOEKRSSTOCR-XPAVPZQPSA-N
XLogP4.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.35
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3Z,5E,10Z,12Z)-5-[(1E)-2,3-difluorobuta-1,3-dienyl]-6-methyl-1-oxacyclotetradeca-3,5,10,12-tetraen-8-one with MolForge

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Related Compounds

acetylene;(5E,8Z)-5-methyl-10-(trifluoromethoxy)deca-5,8-dien-2-one
CID 142172533
(3E)-3-methyl-5-[(2E,4Z,6Z)-octa-2,4,6-trien-2-yl]oxynona-3,6,8-trienoyl fluoride
CID 142964604
(3Z,5Z,10E,12Z)-2,10-dimethyl-9-methylidene-11-[(2E)-1,1,1-trifluoropenta-2,4-dien-2-yl]-1-oxacyclotetradeca-3,5,10,12-tetraen-8-one
CID 145218625
(3Z,5Z,10Z,12Z)-5-ethyl-6-[(Z)-3-fluoroprop-1-enyl]-9,9-dimethyl-7-methylidene-1-oxacyclotetradeca-3,5,10,12-tetraen-8-one
CID 145218689
(2Z,4Z,8Z,10Z)-12-[(Z)-but-2-enoxy]-4-ethylidene-7-methyl-7-(trifluoromethyl)dodeca-2,8,10-trien-6-one
CID 145218748
(5E,8Z)-5-methyl-10-(trifluoromethoxy)deca-5,8-dien-2-one
CID 142172534
(5Z)-5-[(Z)-3-(2,2-difluoroethoxy)-2-methylprop-1-enyl]octa-5,7-dien-2-one
CID 143435786
(4Z,5Z)-4-[1-(2-methoxyethoxy)propan-2-ylidene]-3-methylidene-7-(trifluoromethyl)octa-5,7-dien-2-one
CID 144723068
[(5E,6Z,8E)-8-(1,1-difluoroethyl)-5-ethylideneundeca-6,8-dien-4-yl] butanoate
CID 176967915
(5E,7E,9E,11E,13E,15E)-17-ethoxy-5,9,14,16-tetramethyloctadeca-5,7,9,11,13,15,17-heptaen-4-one
CID 89330333
(3Z,5E,7E)-2-ethoxy-7-ethyl-5-ethylidene-10-methylundeca-1,3,7,9-tetraen-6-one
CID 143048254
ethane;(4Z)-3-ethoxy-4-(1-fluoroethenyl)hepta-4,6-dien-2-one
CID 144482395

Frequently Asked Questions

What is the IUPAC name of (3Z,5E,10Z,12Z)-5-[(1E)-2,3-difluorobuta-1,3-dienyl]-6-methyl-1-oxacyclotetradeca-3,5,10,12-tetraen-8-one?
The IUPAC name of (3Z,5E,10Z,12Z)-5-[(1E)-2,3-difluorobuta-1,3-dienyl]-6-methyl-1-oxacyclotetradeca-3,5,10,12-tetraen-8-one (CID 145218705) is (3Z,5E,10Z,12Z)-5-[(1E)-2,3-difluorobuta-1,3-dienyl]-6-methyl-1-oxacyclotetradeca-3,5,10,12-tetraen-8-one.
What is the SMILES notation for (3Z,5E,10Z,12Z)-5-[(1E)-2,3-difluorobuta-1,3-dienyl]-6-methyl-1-oxacyclotetradeca-3,5,10,12-tetraen-8-one?
The canonical SMILES for (3Z,5E,10Z,12Z)-5-[(1E)-2,3-difluorobuta-1,3-dienyl]-6-methyl-1-oxacyclotetradeca-3,5,10,12-tetraen-8-one is C=C(F)/C(F)=C\C1=C(/C)CC(=O)C/C=C\C=C/COC/C=C\1.
What is the InChIKey of (3Z,5E,10Z,12Z)-5-[(1E)-2,3-difluorobuta-1,3-dienyl]-6-methyl-1-oxacyclotetradeca-3,5,10,12-tetraen-8-one?
The InChIKey is UQLUOEKRSSTOCR-XPAVPZQPSA-N. The full InChI is InChI=1S/C18H20F2O2/c1-14-12-17(21)9-5-3-4-6-10-22-11-7-8-16(14)13-18(20)15(2)19/h3-8,13H,2,9-12H2,1H3/b5-3-,6-4-,8-7-,16-14+,18-13+.
What are the key properties of (3Z,5E,10Z,12Z)-5-[(1E)-2,3-difluorobuta-1,3-dienyl]-6-methyl-1-oxacyclotetradeca-3,5,10,12-tetraen-8-one?
(3Z,5E,10Z,12Z)-5-[(1E)-2,3-difluorobuta-1,3-dienyl]-6-methyl-1-oxacyclotetradeca-3,5,10,12-tetraen-8-one has a molecular weight of 306.35 g/mol, XLogP of 4.69, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5E,10Z,12Z)-5-[(1E)-2,3-difluorobuta-1,3-dienyl]-6-methyl-1-oxacyclotetradeca-3,5,10,12-tetraen-8-one is sourced from PubChem (CID 145218705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).