[(2S)-3-methylidenefuran-2-yl] (2E,6E)-3,7,11-trimethyl-9-oxododeca-2,6-dienoate

C20H28O4 — CID 162932600

IUPAC[(2S)-3-methylidenefuran-2-yl] (2E,6E)-3,7,11-trimethyl-9-oxododeca-2,6-dienoate
SMILESC=C1C=CO[C@H]1OC(=O)/C=C(\C)CC/C=C(\C)CC(=O)CC(C)C
InChIInChI=1S/C20H28O4/c1-14(2)11-18(21)12-15(3)7-6-8-16(4)13-19(22)24-20-17(5)9-10-23-20/h7,9-10,13-14,20H,5-6,8,11-12H2,1-4H3/b15-7+,16-13+/t20-/m0/s1
InChIKeyIDGKIEFBABVJOG-QQEJEERHSA-N
MW332.44 g/mol
LogP4.63
Rot. Bonds9

About [(2S)-3-methylidenefuran-2-yl] (2E,6E)-3,7,11-trimethyl-9-oxododeca-2,6-dienoate

[(2S)-3-methylidenefuran-2-yl] (2E,6E)-3,7,11-trimethyl-9-oxododeca-2,6-dienoate (PubChem CID 162932600) has the molecular formula C20H28O4 and a molecular weight of 332.44 g/mol. Its IUPAC name is [(2S)-3-methylidenefuran-2-yl] (2E,6E)-3,7,11-trimethyl-9-oxododeca-2,6-dienoate.

Molecular Properties

Compound Name[(2S)-3-methylidenefuran-2-yl] (2E,6E)-3,7,11-trimethyl-9-oxododeca-2,6-dienoate
PubChem CID162932600
Molecular FormulaC20H28O4
Molecular Weight332.44 g/mol
Exact Mass332.20
IUPAC Name[(2S)-3-methylidenefuran-2-yl] (2E,6E)-3,7,11-trimethyl-9-oxododeca-2,6-dienoate
SMILESC=C1C=CO[C@H]1OC(=O)/C=C(\C)CC/C=C(\C)CC(=O)CC(C)C
InChIInChI=1S/C20H28O4/c1-14(2)11-18(21)12-15(3)7-6-8-16(4)13-19(22)24-20-17(5)9-10-23-20/h7,9-10,13-14,20H,5-6,8,11-12H2,1-4H3/b15-7+,16-13+/t20-/m0/s1
InChIKeyIDGKIEFBABVJOG-QQEJEERHSA-N
XLogP4.63
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(2S)-3-methylidenefuran-2-yl] (2E,6E)-3,7,11-trimethyl-9-oxododeca-2,6-dienoate with MolForge

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Related Compounds

[(1S)-1-(furan-3-yl)-4,8,12,16-tetramethyl-14-oxoheptadeca-3,7,11-trienyl] acetate
CID 162884591
17-(furan-3-yl)-17-hydroxy-2,6,10,14-tetramethylheptadeca-6,10,14-trien-4-one
CID 72811934
10-hydroxy-2,6,10-trimethyldodeca-6,11-dien-4-one
CID 162816980
2,6,10,14-tetramethylpentadeca-5,9,13-trien-4-one
CID 162269261
(6E,10S,14E)-17-(furan-3-yl)-2,6,10,14-tetramethylheptadeca-6,14-diene-4,12-dione
CID 11280638
methyl 7,11-diethyl-3-methyltrideca-2,6,10-trienoate
CID 71369949
methyl (2E,6E)-3,7-dimethyl-8-oxoocta-2,6-dienoate
CID 24976790
ethyl (2E,6Z)-3,7-dimethylnona-2,6-dienoate
CID 2297686
9-(6-hydroxy-2,7-dimethylchromen-2-yl)-2,6-dimethylnon-6-en-4-one
CID 85398673
prop-2-enyl 7-ethyl-3,11-dimethyltrideca-2,6,10-trienoate
CID 173463345
acetyl (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoate
CID 146405929
(2E,6E,10E,13R)-1-(2,5-dihydroxy-3-methylphenyl)-13-hydroxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-5-one
CID 163188370

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-methylidenefuran-2-yl] (2E,6E)-3,7,11-trimethyl-9-oxododeca-2,6-dienoate?
The IUPAC name of [(2S)-3-methylidenefuran-2-yl] (2E,6E)-3,7,11-trimethyl-9-oxododeca-2,6-dienoate (CID 162932600) is [(2S)-3-methylidenefuran-2-yl] (2E,6E)-3,7,11-trimethyl-9-oxododeca-2,6-dienoate.
What is the SMILES notation for [(2S)-3-methylidenefuran-2-yl] (2E,6E)-3,7,11-trimethyl-9-oxododeca-2,6-dienoate?
The canonical SMILES for [(2S)-3-methylidenefuran-2-yl] (2E,6E)-3,7,11-trimethyl-9-oxododeca-2,6-dienoate is C=C1C=CO[C@H]1OC(=O)/C=C(\C)CC/C=C(\C)CC(=O)CC(C)C.
What is the InChIKey of [(2S)-3-methylidenefuran-2-yl] (2E,6E)-3,7,11-trimethyl-9-oxododeca-2,6-dienoate?
The InChIKey is IDGKIEFBABVJOG-QQEJEERHSA-N. The full InChI is InChI=1S/C20H28O4/c1-14(2)11-18(21)12-15(3)7-6-8-16(4)13-19(22)24-20-17(5)9-10-23-20/h7,9-10,13-14,20H,5-6,8,11-12H2,1-4H3/b15-7+,16-13+/t20-/m0/s1.
What are the key properties of [(2S)-3-methylidenefuran-2-yl] (2E,6E)-3,7,11-trimethyl-9-oxododeca-2,6-dienoate?
[(2S)-3-methylidenefuran-2-yl] (2E,6E)-3,7,11-trimethyl-9-oxododeca-2,6-dienoate has a molecular weight of 332.44 g/mol, XLogP of 4.63, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-methylidenefuran-2-yl] (2E,6E)-3,7,11-trimethyl-9-oxododeca-2,6-dienoate is sourced from PubChem (CID 162932600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).