(3E,5E)-5-[[(1E,3Z,6Z)-cycloocta-1,3,6-trien-1-yl]methoxy]-4,7-difluoro-2-methylideneocta-3,5-dienal

C18H20F2O2 — CID 143713089

IUPAC(3E,5E)-5-[[(1E,3Z,6Z)-cycloocta-1,3,6-trien-1-yl]methoxy]-4,7-difluoro-2-methylideneocta-3,5-dienal
SMILESC=C(C=O)/C=C(F)\C(=C/C(C)F)OC/C1=C/C=C\C/C=C\C1
InChIInChI=1S/C18H20F2O2/c1-14(12-21)10-17(20)18(11-15(2)19)22-13-16-8-6-4-3-5-7-9-16/h4-8,10-12,15H,1,3,9,13H2,2H3/b6-4-,7-5-,16-8+,17-10+,18-11+
InChIKeyPHSAVSUMEVXKIH-IAKRYMRGSA-N
MW306.35 g/mol
LogP4.69
Rot. Bonds7

About (3E,5E)-5-[[(1E,3Z,6Z)-cycloocta-1,3,6-trien-1-yl]methoxy]-4,7-difluoro-2-methylideneocta-3,5-dienal

(3E,5E)-5-[[(1E,3Z,6Z)-cycloocta-1,3,6-trien-1-yl]methoxy]-4,7-difluoro-2-methylideneocta-3,5-dienal (PubChem CID 143713089) has the molecular formula C18H20F2O2 and a molecular weight of 306.35 g/mol. Its IUPAC name is (3E,5E)-5-[[(1E,3Z,6Z)-cycloocta-1,3,6-trien-1-yl]methoxy]-4,7-difluoro-2-methylideneocta-3,5-dienal.

Molecular Properties

Compound Name(3E,5E)-5-[[(1E,3Z,6Z)-cycloocta-1,3,6-trien-1-yl]methoxy]-4,7-difluoro-2-methylideneocta-3,5-dienal
PubChem CID143713089
Molecular FormulaC18H20F2O2
Molecular Weight306.35 g/mol
Exact Mass306.14
IUPAC Name(3E,5E)-5-[[(1E,3Z,6Z)-cycloocta-1,3,6-trien-1-yl]methoxy]-4,7-difluoro-2-methylideneocta-3,5-dienal
SMILESC=C(C=O)/C=C(F)\C(=C/C(C)F)OC/C1=C/C=C\C/C=C\C1
InChIInChI=1S/C18H20F2O2/c1-14(12-21)10-17(20)18(11-15(2)19)22-13-16-8-6-4-3-5-7-9-16/h4-8,10-12,15H,1,3,9,13H2,2H3/b6-4-,7-5-,16-8+,17-10+,18-11+
InChIKeyPHSAVSUMEVXKIH-IAKRYMRGSA-N
XLogP4.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
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': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (3E,5E)-5-[[(1E,3Z,6Z)-cycloocta-1,3,6-trien-1-yl]methoxy]-4,7-difluoro-2-methylideneocta-3,5-dienal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(2-Fluoropropan-2-yloxy)cyclohepta-1,3,5-triene-1-carbaldehyde
CID 130285568
4-(3,4-Difluorobutoxy)-3-fluorocyclohepta-1,3,5-triene-1-carbaldehyde
CID 134549351
(3Z)-6-methyl-2-methylidene-5-(4,4,4-trifluorobutoxy)hepta-3,5-dienal
CID 134549422
(E,2E)-4-methoxy-2-prop-2-enylidene-5-[(2E,7E)-9,9,9-trifluoro-2-methylnona-2,4,7-trienoxy]hex-3-enal
CID 143222407
4-(1-Ethoxyethenyl)-3-fluorocyclohepta-1,3,6-triene-1-carbaldehyde
CID 143545325
(3E)-2-methylidene-4-(trifluoromethoxy)hexa-3,5-dienal;prop-1-ene
CID 144424997
(2E,4E)-2-[[(5R)-5-(cyclopropylmethoxy)cycloocta-1,3,7-trien-1-yl]oxymethyl]-4-fluorohepta-2,4-dienal
CID 173907103
(2Z,4E,6Z)-4-fluoro-5-methoxy-3-(2-methylprop-1-enyl)-2-[(E)-pent-1-enyl]nona-2,4,6,8-tetraenal
CID 163390902
(3Z,7Z)-9-methoxy-2,5,6-trimethylidenedeca-3,7,9-trienal
CID 143285521
(3E,5E)-5-[[(1E,3Z,6Z)-cycloocta-1,3,6-trien-1-yl]methoxy]-4,7-difluoro-2-methylideneocta-3,5-dienal;ethane
CID 143713088
ethane;(2Z,4Z,6Z)-3-[(Z)-3-ethoxyprop-1-enyl]-5,6,7-trifluoro-2-methylnona-2,4,6,8-tetraenal
CID 144283011
(4E,8E,12Z)-8-fluoro-4-(2-methoxyethoxy)-11,14-dimethyl-3,6,7,10-tetramethylidenehexadeca-4,8,12-triene;2-methylprop-2-enal
CID 145121953

Frequently Asked Questions

What is the IUPAC name of (3E,5E)-5-[[(1E,3Z,6Z)-cycloocta-1,3,6-trien-1-yl]methoxy]-4,7-difluoro-2-methylideneocta-3,5-dienal?
The IUPAC name of (3E,5E)-5-[[(1E,3Z,6Z)-cycloocta-1,3,6-trien-1-yl]methoxy]-4,7-difluoro-2-methylideneocta-3,5-dienal (CID 143713089) is (3E,5E)-5-[[(1E,3Z,6Z)-cycloocta-1,3,6-trien-1-yl]methoxy]-4,7-difluoro-2-methylideneocta-3,5-dienal.
What is the SMILES notation for (3E,5E)-5-[[(1E,3Z,6Z)-cycloocta-1,3,6-trien-1-yl]methoxy]-4,7-difluoro-2-methylideneocta-3,5-dienal?
The canonical SMILES for (3E,5E)-5-[[(1E,3Z,6Z)-cycloocta-1,3,6-trien-1-yl]methoxy]-4,7-difluoro-2-methylideneocta-3,5-dienal is C=C(C=O)/C=C(F)\C(=C/C(C)F)OC/C1=C/C=C\C/C=C\C1.
What is the InChIKey of (3E,5E)-5-[[(1E,3Z,6Z)-cycloocta-1,3,6-trien-1-yl]methoxy]-4,7-difluoro-2-methylideneocta-3,5-dienal?
The InChIKey is PHSAVSUMEVXKIH-IAKRYMRGSA-N. The full InChI is InChI=1S/C18H20F2O2/c1-14(12-21)10-17(20)18(11-15(2)19)22-13-16-8-6-4-3-5-7-9-16/h4-8,10-12,15H,1,3,9,13H2,2H3/b6-4-,7-5-,16-8+,17-10+,18-11+.
What are the key properties of (3E,5E)-5-[[(1E,3Z,6Z)-cycloocta-1,3,6-trien-1-yl]methoxy]-4,7-difluoro-2-methylideneocta-3,5-dienal?
(3E,5E)-5-[[(1E,3Z,6Z)-cycloocta-1,3,6-trien-1-yl]methoxy]-4,7-difluoro-2-methylideneocta-3,5-dienal has a molecular weight of 306.35 g/mol, XLogP of 4.69, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-5-[[(1E,3Z,6Z)-cycloocta-1,3,6-trien-1-yl]methoxy]-4,7-difluoro-2-methylideneocta-3,5-dienal is sourced from PubChem (CID 143713089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).