acetaldehyde;(5S)-1-fluoro-5-[(3Z,7Z)-11-methoxy-8-(1-methoxyethenyl)-5,6-dimethylideneundeca-1,3,7-trien-2-yl]-3,5-dimethylcyclopentene;prop-1-ene

C29H43FO3 — CID 145122950

IUPACacetaldehyde;(5S)-1-fluoro-5-[(3Z,7Z)-11-methoxy-8-(1-methoxyethenyl)-5,6-dimethylideneundeca-1,3,7-trien-2-yl]-3,5-dimethylcyclopentene;prop-1-ene
SMILESC=C(/C=C\C(=C)[C@]1(C)CC(C)C=C1F)C(=C)/C=C(/CCCOC)C(=C)OC.C=CC.CC=O
InChIInChI=1S/C24H33FO2.C3H6.C2H4O/c1-17-14-23(25)24(6,16-17)20(4)12-11-18(2)19(3)15-22(21(5)27-8)10-9-13-26-7;1-3-2;1-2-3/h11-12,14-15,17H,2-5,9-10,13,16H2,1,6-8H3;3H,1H2,2H3;2H,1H3/b12-11-,22-15-;;/t17?,24-;;/m0../s1
InChIKeyMSYFLODDUUUZPQ-UJSKWYFTSA-N
MW458.66 g/mol
LogP8.02
Rot. Bonds11

About acetaldehyde;(5S)-1-fluoro-5-[(3Z,7Z)-11-methoxy-8-(1-methoxyethenyl)-5,6-dimethylideneundeca-1,3,7-trien-2-yl]-3,5-dimethylcyclopentene;prop-1-ene

acetaldehyde;(5S)-1-fluoro-5-[(3Z,7Z)-11-methoxy-8-(1-methoxyethenyl)-5,6-dimethylideneundeca-1,3,7-trien-2-yl]-3,5-dimethylcyclopentene;prop-1-ene (PubChem CID 145122950) has the molecular formula C29H43FO3 and a molecular weight of 458.66 g/mol. Its IUPAC name is acetaldehyde;(5S)-1-fluoro-5-[(3Z,7Z)-11-methoxy-8-(1-methoxyethenyl)-5,6-dimethylideneundeca-1,3,7-trien-2-yl]-3,5-dimethylcyclopentene;prop-1-ene.

Molecular Properties

Compound Nameacetaldehyde;(5S)-1-fluoro-5-[(3Z,7Z)-11-methoxy-8-(1-methoxyethenyl)-5,6-dimethylideneundeca-1,3,7-trien-2-yl]-3,5-dimethylcyclopentene;prop-1-ene
PubChem CID145122950
Molecular FormulaC29H43FO3
Molecular Weight458.66 g/mol
Exact Mass458.32
IUPAC Nameacetaldehyde;(5S)-1-fluoro-5-[(3Z,7Z)-11-methoxy-8-(1-methoxyethenyl)-5,6-dimethylideneundeca-1,3,7-trien-2-yl]-3,5-dimethylcyclopentene;prop-1-ene
SMILESC=C(/C=C\C(=C)[C@]1(C)CC(C)C=C1F)C(=C)/C=C(/CCCOC)C(=C)OC.C=CC.CC=O
InChIInChI=1S/C24H33FO2.C3H6.C2H4O/c1-17-14-23(25)24(6,16-17)20(4)12-11-18(2)19(3)15-22(21(5)27-8)10-9-13-26-7;1-3-2;1-2-3/h11-12,14-15,17H,2-5,9-10,13,16H2,1,6-8H3;3H,1H2,2H3;2H,1H3/b12-11-,22-15-;;/t17?,24-;;/m0../s1
InChIKeyMSYFLODDUUUZPQ-UJSKWYFTSA-N
XLogP8.02
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.66
LogP ≤ 58.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze acetaldehyde;(5S)-1-fluoro-5-[(3Z,7Z)-11-methoxy-8-(1-methoxyethenyl)-5,6-dimethylideneundeca-1,3,7-trien-2-yl]-3,5-dimethylcyclopentene;prop-1-ene with MolForge

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Related Compounds

(3R)-3-[(3E,7Z)-4-fluoro-9-methoxy-7-(2-methoxyethyl)-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]-3,5-dimethylcyclopentene
CID 145121899
(5S)-1-fluoro-5-[(3Z,7Z)-11-methoxy-8-(1-methoxyethenyl)-5,6-dimethylideneundeca-1,3,7-trien-2-yl]-3,5-dimethylcyclopentene
CID 145122951
(3R)-3-[(3E,7Z)-4-fluoro-9-methoxy-7-(2-methoxyethyl)-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]-3,5-dimethylcyclopentene;formaldehyde;prop-1-ene
CID 145121898
formaldehyde;(4Z,8Z,12Z)-1-methoxy-4-(1-methoxyethenyl)-9,11,14-trimethyl-6,7,10-trimethylidenehexadeca-4,8,12-triene;prop-1-ene
CID 145121951
acetaldehyde;(4Z,8Z,12Z)-1-methoxy-4-(1-methoxyethenyl)-9,11,14-trimethyl-6,7,10-trimethylidenehexadeca-4,8,12-triene;prop-1-ene
CID 145122178
[(4Z,8Z)-10-[(1R)-1,4-dimethylcyclopent-2-en-1-yl]-8-ethyl-4-(1-methoxyethenyl)-6,7-dimethylideneundeca-4,8,10-trienyl] acetate;prop-1-ene
CID 145122188
(5S)-1-fluoro-5-[(3E,7Z)-4-(methoxymethyl)-5,6,9-trimethylideneundeca-1,3,7-trien-2-yl]-3,5-dimethylcyclopentene;formaldehyde;2-methylprop-1-ene
CID 145122225
(3R)-3-[(3Z,7E)-9-methoxy-7-(methoxymethyl)-4-methyl-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]-3,5-dimethylcyclopentene;2-methylprop-2-enal
CID 145122419
acetaldehyde;(4Z,8E,12Z)-8-fluoro-1-methoxy-4-(1-methoxyethenyl)-11,14-dimethyl-6,7,10-trimethylidenehexadeca-4,8,12-triene;prop-1-ene
CID 145122520
[(4Z,8Z)-10-[(1R)-1,4-dimethylcyclopent-2-en-1-yl]-8-ethyl-4-(1-methoxyethenyl)-6,7-dimethylideneundeca-4,8,10-trienyl] acetate
CID 145122189

Frequently Asked Questions

What is the IUPAC name of acetaldehyde;(5S)-1-fluoro-5-[(3Z,7Z)-11-methoxy-8-(1-methoxyethenyl)-5,6-dimethylideneundeca-1,3,7-trien-2-yl]-3,5-dimethylcyclopentene;prop-1-ene?
The IUPAC name of acetaldehyde;(5S)-1-fluoro-5-[(3Z,7Z)-11-methoxy-8-(1-methoxyethenyl)-5,6-dimethylideneundeca-1,3,7-trien-2-yl]-3,5-dimethylcyclopentene;prop-1-ene (CID 145122950) is acetaldehyde;(5S)-1-fluoro-5-[(3Z,7Z)-11-methoxy-8-(1-methoxyethenyl)-5,6-dimethylideneundeca-1,3,7-trien-2-yl]-3,5-dimethylcyclopentene;prop-1-ene.
What is the SMILES notation for acetaldehyde;(5S)-1-fluoro-5-[(3Z,7Z)-11-methoxy-8-(1-methoxyethenyl)-5,6-dimethylideneundeca-1,3,7-trien-2-yl]-3,5-dimethylcyclopentene;prop-1-ene?
The canonical SMILES for acetaldehyde;(5S)-1-fluoro-5-[(3Z,7Z)-11-methoxy-8-(1-methoxyethenyl)-5,6-dimethylideneundeca-1,3,7-trien-2-yl]-3,5-dimethylcyclopentene;prop-1-ene is C=C(/C=C\C(=C)[C@]1(C)CC(C)C=C1F)C(=C)/C=C(/CCCOC)C(=C)OC.C=CC.CC=O.
What is the InChIKey of acetaldehyde;(5S)-1-fluoro-5-[(3Z,7Z)-11-methoxy-8-(1-methoxyethenyl)-5,6-dimethylideneundeca-1,3,7-trien-2-yl]-3,5-dimethylcyclopentene;prop-1-ene?
The InChIKey is MSYFLODDUUUZPQ-UJSKWYFTSA-N. The full InChI is InChI=1S/C24H33FO2.C3H6.C2H4O/c1-17-14-23(25)24(6,16-17)20(4)12-11-18(2)19(3)15-22(21(5)27-8)10-9-13-26-7;1-3-2;1-2-3/h11-12,14-15,17H,2-5,9-10,13,16H2,1,6-8H3;3H,1H2,2H3;2H,1H3/b12-11-,22-15-;;/t17?,24-;;/m0../s1.
What are the key properties of acetaldehyde;(5S)-1-fluoro-5-[(3Z,7Z)-11-methoxy-8-(1-methoxyethenyl)-5,6-dimethylideneundeca-1,3,7-trien-2-yl]-3,5-dimethylcyclopentene;prop-1-ene?
acetaldehyde;(5S)-1-fluoro-5-[(3Z,7Z)-11-methoxy-8-(1-methoxyethenyl)-5,6-dimethylideneundeca-1,3,7-trien-2-yl]-3,5-dimethylcyclopentene;prop-1-ene has a molecular weight of 458.66 g/mol, XLogP of 8.02, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde;(5S)-1-fluoro-5-[(3Z,7Z)-11-methoxy-8-(1-methoxyethenyl)-5,6-dimethylideneundeca-1,3,7-trien-2-yl]-3,5-dimethylcyclopentene;prop-1-ene is sourced from PubChem (CID 145122950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).