[(3E)-4-methyl-1-(2-methyl-5-oxofuran-2-yl)hexa-3,5-dienyl] (E)-4-methylpent-2-enoate

C18H24O4 — CID 134971668

IUPAC[(3E)-4-methyl-1-(2-methyl-5-oxofuran-2-yl)hexa-3,5-dienyl] (E)-4-methylpent-2-enoate
SMILESC=C/C(C)=C/CC(OC(=O)/C=C/C(C)C)C1(C)C=CC(=O)O1
InChIInChI=1S/C18H24O4/c1-6-14(4)8-9-15(18(5)12-11-17(20)22-18)21-16(19)10-7-13(2)3/h6-8,10-13,15H,1,9H2,2-5H3/b10-7+,14-8+
InChIKeyBPGUEXLSWRQCFK-XFUBVATKSA-N
MW304.39 g/mol
LogP3.50
Rot. Bonds7

About [(3E)-4-methyl-1-(2-methyl-5-oxofuran-2-yl)hexa-3,5-dienyl] (E)-4-methylpent-2-enoate

[(3E)-4-methyl-1-(2-methyl-5-oxofuran-2-yl)hexa-3,5-dienyl] (E)-4-methylpent-2-enoate (PubChem CID 134971668) has the molecular formula C18H24O4 and a molecular weight of 304.39 g/mol. Its IUPAC name is [(3E)-4-methyl-1-(2-methyl-5-oxofuran-2-yl)hexa-3,5-dienyl] (E)-4-methylpent-2-enoate.

Molecular Properties

Compound Name[(3E)-4-methyl-1-(2-methyl-5-oxofuran-2-yl)hexa-3,5-dienyl] (E)-4-methylpent-2-enoate
PubChem CID134971668
Molecular FormulaC18H24O4
Molecular Weight304.39 g/mol
Exact Mass304.17
IUPAC Name[(3E)-4-methyl-1-(2-methyl-5-oxofuran-2-yl)hexa-3,5-dienyl] (E)-4-methylpent-2-enoate
SMILESC=C/C(C)=C/CC(OC(=O)/C=C/C(C)C)C1(C)C=CC(=O)O1
InChIInChI=1S/C18H24O4/c1-6-14(4)8-9-15(18(5)12-11-17(20)22-18)21-16(19)10-7-13(2)3/h6-8,10-13,15H,1,9H2,2-5H3/b10-7+,14-8+
InChIKeyBPGUEXLSWRQCFK-XFUBVATKSA-N
XLogP3.50
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze [(3E)-4-methyl-1-(2-methyl-5-oxofuran-2-yl)hexa-3,5-dienyl] (E)-4-methylpent-2-enoate with MolForge

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Related Compounds

Nafuredin B
CID 139589863
[(3E,7E,9E)-2-acetyloxy-2,6,10-trimethyldodeca-3,7,9,11-tetraen-5-yl] acetate
CID 10495947
(2-Acetyloxy-2,6,10-trimethyldodeca-3,7,9,11-tetraen-5-yl) acetate
CID 85159910
[(3E,5S,6R,7E,9E)-2-acetyloxy-2,6,10-trimethyldodeca-3,7,9,11-tetraen-5-yl] acetate
CID 162853002
[(4R,6R,7E,9Z)-6-methoxy-2,6,10-trimethyldodeca-2,7,9,11-tetraen-4-yl] (Z)-2-methylbut-2-enoate
CID 163020516
Bongkrekate
CID 134820163
methyl (E)-3-[(1S,4R,5R)-4-methoxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octa-2,6-dien-3-yl]prop-2-enoate
CID 101371603
(3E,7E,9S,10S,11R,12Z)-10-hydroxy-9-methoxy-11,13-dimethyl-1-oxacyclotetradeca-3,7,12-trien-2-one
CID 11460175
ethyl (Z)-3-[(2R,3R,4R,5S)-3,4-diacetyloxy-2,4,5-trimethyloxolan-2-yl]-2-methylprop-2-enoate
CID 5471938
ethyl (E)-3-[(4S,5S)-4-methyl-2-oxo-5-propan-2-yl-1,3-dioxolan-4-yl]prop-2-enoate
CID 16088086
(3E,7E,9Z,11S,12R)-11-Methyl-12-((S,E)-4-methyl-5-oxohex-2-en-2-yl)oxacyclododeca-3,7,9-trien-2-one
CID 49836215
Ethyl 3-methyl-6-(1,1-ethylenedioxyethyl)-2,4,9-decatrienoate
CID 129804585

Frequently Asked Questions

What is the IUPAC name of [(3E)-4-methyl-1-(2-methyl-5-oxofuran-2-yl)hexa-3,5-dienyl] (E)-4-methylpent-2-enoate?
The IUPAC name of [(3E)-4-methyl-1-(2-methyl-5-oxofuran-2-yl)hexa-3,5-dienyl] (E)-4-methylpent-2-enoate (CID 134971668) is [(3E)-4-methyl-1-(2-methyl-5-oxofuran-2-yl)hexa-3,5-dienyl] (E)-4-methylpent-2-enoate.
What is the SMILES notation for [(3E)-4-methyl-1-(2-methyl-5-oxofuran-2-yl)hexa-3,5-dienyl] (E)-4-methylpent-2-enoate?
The canonical SMILES for [(3E)-4-methyl-1-(2-methyl-5-oxofuran-2-yl)hexa-3,5-dienyl] (E)-4-methylpent-2-enoate is C=C/C(C)=C/CC(OC(=O)/C=C/C(C)C)C1(C)C=CC(=O)O1.
What is the InChIKey of [(3E)-4-methyl-1-(2-methyl-5-oxofuran-2-yl)hexa-3,5-dienyl] (E)-4-methylpent-2-enoate?
The InChIKey is BPGUEXLSWRQCFK-XFUBVATKSA-N. The full InChI is InChI=1S/C18H24O4/c1-6-14(4)8-9-15(18(5)12-11-17(20)22-18)21-16(19)10-7-13(2)3/h6-8,10-13,15H,1,9H2,2-5H3/b10-7+,14-8+.
What are the key properties of [(3E)-4-methyl-1-(2-methyl-5-oxofuran-2-yl)hexa-3,5-dienyl] (E)-4-methylpent-2-enoate?
[(3E)-4-methyl-1-(2-methyl-5-oxofuran-2-yl)hexa-3,5-dienyl] (E)-4-methylpent-2-enoate has a molecular weight of 304.39 g/mol, XLogP of 3.50, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3E)-4-methyl-1-(2-methyl-5-oxofuran-2-yl)hexa-3,5-dienyl] (E)-4-methylpent-2-enoate is sourced from PubChem (CID 134971668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).