(3E,7E)-4-fluoro-8-(2-methoxyethoxy)-2-methyl-5,6,9-trimethylideneundeca-1,3,7-triene

C18H25FO2 — CID 145121909

IUPAC(3E,7E)-4-fluoro-8-(2-methoxyethoxy)-2-methyl-5,6,9-trimethylideneundeca-1,3,7-triene
SMILESC=C(C)/C=C(/F)C(=C)C(=C)/C=C(\OCCOC)C(=C)CC
InChIInChI=1S/C18H25FO2/c1-8-14(4)18(21-10-9-20-7)12-15(5)16(6)17(19)11-13(2)3/h11-12H,2,4-6,8-10H2,1,3,7H3/b17-11+,18-12+
InChIKeyNRGMFNCALOMYSU-JYFOCSDGSA-N
MW292.39 g/mol
LogP5.04
Rot. Bonds10

About (3E,7E)-4-fluoro-8-(2-methoxyethoxy)-2-methyl-5,6,9-trimethylideneundeca-1,3,7-triene

(3E,7E)-4-fluoro-8-(2-methoxyethoxy)-2-methyl-5,6,9-trimethylideneundeca-1,3,7-triene (PubChem CID 145121909) has the molecular formula C18H25FO2 and a molecular weight of 292.39 g/mol. Its IUPAC name is (3E,7E)-4-fluoro-8-(2-methoxyethoxy)-2-methyl-5,6,9-trimethylideneundeca-1,3,7-triene.

Molecular Properties

Compound Name(3E,7E)-4-fluoro-8-(2-methoxyethoxy)-2-methyl-5,6,9-trimethylideneundeca-1,3,7-triene
PubChem CID145121909
Molecular FormulaC18H25FO2
Molecular Weight292.39 g/mol
Exact Mass292.18
IUPAC Name(3E,7E)-4-fluoro-8-(2-methoxyethoxy)-2-methyl-5,6,9-trimethylideneundeca-1,3,7-triene
SMILESC=C(C)/C=C(/F)C(=C)C(=C)/C=C(\OCCOC)C(=C)CC
InChIInChI=1S/C18H25FO2/c1-8-14(4)18(21-10-9-20-7)12-15(5)16(6)17(19)11-13(2)3/h11-12H,2,4-6,8-10H2,1,3,7H3/b17-11+,18-12+
InChIKeyNRGMFNCALOMYSU-JYFOCSDGSA-N
XLogP5.04
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.39
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-Ethoxy-4,5-difluoro-6-methylidenecyclohexa-1,3-diene
CID 89020439
3-(Fluoromethyl)-2-(2-methoxyethoxy)-4-methylhepta-2,4-diene
CID 123194918
3-(Difluoromethoxy)-2-methoxy-6-(methoxymethyl)octa-1,3,5-triene
CID 123937559
(3Z,4E)-2-ethoxy-3-(ethoxymethylidene)-5-fluoro-4-methylhepta-1,4-diene
CID 142462037
(3Z,7Z,11E)-3,4,12-trifluoro-5,6,9,10,13-pentamethylidene-2-[(Z)-prop-1-enoxy]-14-(2-propoxypropoxy)pentadeca-1,3,7,11-tetraene
CID 143772799
(3Z,7Z,11E)-2-but-3-enoxy-14-(2-butoxypropoxy)-3,4,12-trifluoro-5,6,9,10,13-pentamethylidenepentadeca-1,3,7,11-tetraene
CID 143773128
(3Z,7Z)-2-butoxy-7,8-difluoro-5,6-dimethylidenedeca-1,3,7,9-tetraene
CID 143908884
(3Z,7Z)-9-butoxy-3,4-difluoro-2-methyl-5,6-dimethylidenedeca-1,3,7,9-tetraene
CID 144164057
(3E)-3-[2-(1,1-difluoroethoxy)ethoxy]-2,4-dimethylhexa-1,3,5-triene;ethane
CID 144307327
(4E)-5-fluoro-2-methyl-8-(3-methylbuta-1,3-dien-2-yloxy)-3,6-dimethylideneocta-1,4-diene
CID 144902482
2-[(4E,8E,12Z)-8-fluoro-14-methyl-3,6,7,10,11-pentamethylidenepentadeca-4,8,12,14-tetraen-4-yl]oxyethyl prop-2-enoate
CID 145122461
2-[(4E,8E)-8-fluoro-10-methyl-3,6,7-trimethylideneundeca-4,8,10-trien-4-yl]oxyethyl prop-2-enoate
CID 145122528

Frequently Asked Questions

What is the IUPAC name of (3E,7E)-4-fluoro-8-(2-methoxyethoxy)-2-methyl-5,6,9-trimethylideneundeca-1,3,7-triene?
The IUPAC name of (3E,7E)-4-fluoro-8-(2-methoxyethoxy)-2-methyl-5,6,9-trimethylideneundeca-1,3,7-triene (CID 145121909) is (3E,7E)-4-fluoro-8-(2-methoxyethoxy)-2-methyl-5,6,9-trimethylideneundeca-1,3,7-triene.
What is the SMILES notation for (3E,7E)-4-fluoro-8-(2-methoxyethoxy)-2-methyl-5,6,9-trimethylideneundeca-1,3,7-triene?
The canonical SMILES for (3E,7E)-4-fluoro-8-(2-methoxyethoxy)-2-methyl-5,6,9-trimethylideneundeca-1,3,7-triene is C=C(C)/C=C(/F)C(=C)C(=C)/C=C(\OCCOC)C(=C)CC.
What is the InChIKey of (3E,7E)-4-fluoro-8-(2-methoxyethoxy)-2-methyl-5,6,9-trimethylideneundeca-1,3,7-triene?
The InChIKey is NRGMFNCALOMYSU-JYFOCSDGSA-N. The full InChI is InChI=1S/C18H25FO2/c1-8-14(4)18(21-10-9-20-7)12-15(5)16(6)17(19)11-13(2)3/h11-12H,2,4-6,8-10H2,1,3,7H3/b17-11+,18-12+.
What are the key properties of (3E,7E)-4-fluoro-8-(2-methoxyethoxy)-2-methyl-5,6,9-trimethylideneundeca-1,3,7-triene?
(3E,7E)-4-fluoro-8-(2-methoxyethoxy)-2-methyl-5,6,9-trimethylideneundeca-1,3,7-triene has a molecular weight of 292.39 g/mol, XLogP of 5.04, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,7E)-4-fluoro-8-(2-methoxyethoxy)-2-methyl-5,6,9-trimethylideneundeca-1,3,7-triene is sourced from PubChem (CID 145121909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).