ethyl 2-(furan-3-carbonyl)-5,9,13,17-tetramethyloctadeca-4,8,12,16-tetraenoate

C29H42O4 — CID 78104769

IUPACethyl 2-(furan-3-carbonyl)-5,9,13,17-tetramethyloctadeca-4,8,12,16-tetraenoate
SMILESCCOC(=O)C(CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)C(=O)c1ccoc1
InChIInChI=1S/C29H42O4/c1-7-33-29(31)27(28(30)26-19-20-32-21-26)18-17-25(6)16-10-15-24(5)14-9-13-23(4)12-8-11-22(2)3/h11,13,15,17,19-21,27H,7-10,12,14,16,18H2,1-6H3
InChIKeyCGKCHTXJKJPPFW-UHFFFAOYSA-N
MW454.65 g/mol
LogP8.18
Rot. Bonds15

About ethyl 2-(furan-3-carbonyl)-5,9,13,17-tetramethyloctadeca-4,8,12,16-tetraenoate

ethyl 2-(furan-3-carbonyl)-5,9,13,17-tetramethyloctadeca-4,8,12,16-tetraenoate (PubChem CID 78104769) has the molecular formula C29H42O4 and a molecular weight of 454.65 g/mol. Its IUPAC name is ethyl 2-(furan-3-carbonyl)-5,9,13,17-tetramethyloctadeca-4,8,12,16-tetraenoate.

Molecular Properties

Compound Nameethyl 2-(furan-3-carbonyl)-5,9,13,17-tetramethyloctadeca-4,8,12,16-tetraenoate
PubChem CID78104769
Molecular FormulaC29H42O4
Molecular Weight454.65 g/mol
Exact Mass454.31
IUPAC Nameethyl 2-(furan-3-carbonyl)-5,9,13,17-tetramethyloctadeca-4,8,12,16-tetraenoate
SMILESCCOC(=O)C(CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)C(=O)c1ccoc1
InChIInChI=1S/C29H42O4/c1-7-33-29(31)27(28(30)26-19-20-32-21-26)18-17-25(6)16-10-15-24(5)14-9-13-23(4)12-8-11-22(2)3/h11,13,15,17,19-21,27H,7-10,12,14,16,18H2,1-6H3
InChIKeyCGKCHTXJKJPPFW-UHFFFAOYSA-N
XLogP8.18
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.65
LogP ≤ 58.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze ethyl 2-(furan-3-carbonyl)-5,9,13,17-tetramethyloctadeca-4,8,12,16-tetraenoate 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

1-(3-Furyl)-4-methyl-1-pentanone
CID 68381
Egomaketone
CID 42978
1-(Furan-3-yl)-4-hydroxy-4,8-dimethylnonane-1,6-dione
CID 41493
1-(3-Furanyl)-6,7-dihydroxy-4,8-dimethyl-1-nonanone
CID 47945
Ipomeanine
CID 100689
1-(Furan-3-yl)-7-hydroxy-4,8-dimethylnonane-1,6-dione
CID 40303
Ethyl 3-(furan-3-yl)-3-oxopropanoate
CID 336409
Dihydromyoporone
CID 51551
(S)-Batatic acid
CID 12300005
lipidyl pseudopterane D
CID 25147574
Irciformonin F
CID 54669793
[(3aR,4R,6E,9S,10Z,11aR)-9-acetyloxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] furan-3-carboxylate
CID 145957203

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(furan-3-carbonyl)-5,9,13,17-tetramethyloctadeca-4,8,12,16-tetraenoate?
The IUPAC name of ethyl 2-(furan-3-carbonyl)-5,9,13,17-tetramethyloctadeca-4,8,12,16-tetraenoate (CID 78104769) is ethyl 2-(furan-3-carbonyl)-5,9,13,17-tetramethyloctadeca-4,8,12,16-tetraenoate.
What is the SMILES notation for ethyl 2-(furan-3-carbonyl)-5,9,13,17-tetramethyloctadeca-4,8,12,16-tetraenoate?
The canonical SMILES for ethyl 2-(furan-3-carbonyl)-5,9,13,17-tetramethyloctadeca-4,8,12,16-tetraenoate is CCOC(=O)C(CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)C(=O)c1ccoc1.
What is the InChIKey of ethyl 2-(furan-3-carbonyl)-5,9,13,17-tetramethyloctadeca-4,8,12,16-tetraenoate?
The InChIKey is CGKCHTXJKJPPFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42O4/c1-7-33-29(31)27(28(30)26-19-20-32-21-26)18-17-25(6)16-10-15-24(5)14-9-13-23(4)12-8-11-22(2)3/h11,13,15,17,19-21,27H,7-10,12,14,16,18H2,1-6H3.
What are the key properties of ethyl 2-(furan-3-carbonyl)-5,9,13,17-tetramethyloctadeca-4,8,12,16-tetraenoate?
ethyl 2-(furan-3-carbonyl)-5,9,13,17-tetramethyloctadeca-4,8,12,16-tetraenoate has a molecular weight of 454.65 g/mol, XLogP of 8.18, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(furan-3-carbonyl)-5,9,13,17-tetramethyloctadeca-4,8,12,16-tetraenoate is sourced from PubChem (CID 78104769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).