2-[(2E,6E)-8-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]-4-methyl-2H-furan-5-one

C20H30O3 — CID 143713877

IUPAC2-[(2E,6E)-8-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]-4-methyl-2H-furan-5-one
SMILESCC(C)=CCC(O)/C(C)=C/CC/C(C)=C/CC1C=C(C)C(=O)O1
InChIInChI=1S/C20H30O3/c1-14(2)9-12-19(21)16(4)8-6-7-15(3)10-11-18-13-17(5)20(22)23-18/h8-10,13,18-19,21H,6-7,11-12H2,1-5H3/b15-10+,16-8+
InChIKeyAAPXLNKQASAOKX-QJPCTQKWSA-N
MW318.46 g/mol
LogP4.64
Rot. Bonds8

About 2-[(2E,6E)-8-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]-4-methyl-2H-furan-5-one

2-[(2E,6E)-8-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]-4-methyl-2H-furan-5-one (PubChem CID 143713877) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is 2-[(2E,6E)-8-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]-4-methyl-2H-furan-5-one.

Molecular Properties

Compound Name2-[(2E,6E)-8-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]-4-methyl-2H-furan-5-one
PubChem CID143713877
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name2-[(2E,6E)-8-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]-4-methyl-2H-furan-5-one
SMILESCC(C)=CCC(O)/C(C)=C/CC/C(C)=C/CC1C=C(C)C(=O)O1
InChIInChI=1S/C20H30O3/c1-14(2)9-12-19(21)16(4)8-6-7-15(3)10-11-18-13-17(5)20(22)23-18/h8-10,13,18-19,21H,6-7,11-12H2,1-5H3/b15-10+,16-8+
InChIKeyAAPXLNKQASAOKX-QJPCTQKWSA-N
XLogP4.64
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2E,6E)-8-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]-4-methyl-2H-furan-5-one?
The IUPAC name of 2-[(2E,6E)-8-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]-4-methyl-2H-furan-5-one (CID 143713877) is 2-[(2E,6E)-8-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]-4-methyl-2H-furan-5-one.
What is the SMILES notation for 2-[(2E,6E)-8-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]-4-methyl-2H-furan-5-one?
The canonical SMILES for 2-[(2E,6E)-8-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]-4-methyl-2H-furan-5-one is CC(C)=CCC(O)/C(C)=C/CC/C(C)=C/CC1C=C(C)C(=O)O1.
What is the InChIKey of 2-[(2E,6E)-8-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]-4-methyl-2H-furan-5-one?
The InChIKey is AAPXLNKQASAOKX-QJPCTQKWSA-N. The full InChI is InChI=1S/C20H30O3/c1-14(2)9-12-19(21)16(4)8-6-7-15(3)10-11-18-13-17(5)20(22)23-18/h8-10,13,18-19,21H,6-7,11-12H2,1-5H3/b15-10+,16-8+.
What are the key properties of 2-[(2E,6E)-8-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]-4-methyl-2H-furan-5-one?
2-[(2E,6E)-8-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]-4-methyl-2H-furan-5-one has a molecular weight of 318.46 g/mol, XLogP of 4.64, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E,6E)-8-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]-4-methyl-2H-furan-5-one is sourced from PubChem (CID 143713877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).