2-[(1E,5Z,7E)-4,9-dihydroxy-8-methylnona-1,5,7-trienyl]-4-methyl-2,3-dihydropyran-6-one

C16H22O4 — CID 15726668

IUPAC2-[(1E,5Z,7E)-4,9-dihydroxy-8-methylnona-1,5,7-trienyl]-4-methyl-2,3-dihydropyran-6-one
SMILESCC1=CC(=O)OC(/C=C/CC(O)/C=C\C=C(/C)CO)C1
InChIInChI=1S/C16H22O4/c1-12(11-17)5-3-6-14(18)7-4-8-15-9-13(2)10-16(19)20-15/h3-6,8,10,14-15,17-18H,7,9,11H2,1-2H3/b6-3-,8-4+,12-5+
InChIKeyKBBRBALEDSNXLG-IFADMLIFSA-N
MW278.35 g/mol
LogP2.05
Rot. Bonds6

About 2-[(1E,5Z,7E)-4,9-dihydroxy-8-methylnona-1,5,7-trienyl]-4-methyl-2,3-dihydropyran-6-one

2-[(1E,5Z,7E)-4,9-dihydroxy-8-methylnona-1,5,7-trienyl]-4-methyl-2,3-dihydropyran-6-one (PubChem CID 15726668) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is 2-[(1E,5Z,7E)-4,9-dihydroxy-8-methylnona-1,5,7-trienyl]-4-methyl-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name2-[(1E,5Z,7E)-4,9-dihydroxy-8-methylnona-1,5,7-trienyl]-4-methyl-2,3-dihydropyran-6-one
PubChem CID15726668
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Name2-[(1E,5Z,7E)-4,9-dihydroxy-8-methylnona-1,5,7-trienyl]-4-methyl-2,3-dihydropyran-6-one
SMILESCC1=CC(=O)OC(/C=C/CC(O)/C=C\C=C(/C)CO)C1
InChIInChI=1S/C16H22O4/c1-12(11-17)5-3-6-14(18)7-4-8-15-9-13(2)10-16(19)20-15/h3-6,8,10,14-15,17-18H,7,9,11H2,1-2H3/b6-3-,8-4+,12-5+
InChIKeyKBBRBALEDSNXLG-IFADMLIFSA-N
XLogP2.05
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1E,5Z,7E)-4,9-dihydroxy-8-methylnona-1,5,7-trienyl]-4-methyl-2,3-dihydropyran-6-one?
The IUPAC name of 2-[(1E,5Z,7E)-4,9-dihydroxy-8-methylnona-1,5,7-trienyl]-4-methyl-2,3-dihydropyran-6-one (CID 15726668) is 2-[(1E,5Z,7E)-4,9-dihydroxy-8-methylnona-1,5,7-trienyl]-4-methyl-2,3-dihydropyran-6-one.
What is the SMILES notation for 2-[(1E,5Z,7E)-4,9-dihydroxy-8-methylnona-1,5,7-trienyl]-4-methyl-2,3-dihydropyran-6-one?
The canonical SMILES for 2-[(1E,5Z,7E)-4,9-dihydroxy-8-methylnona-1,5,7-trienyl]-4-methyl-2,3-dihydropyran-6-one is CC1=CC(=O)OC(/C=C/CC(O)/C=C\C=C(/C)CO)C1.
What is the InChIKey of 2-[(1E,5Z,7E)-4,9-dihydroxy-8-methylnona-1,5,7-trienyl]-4-methyl-2,3-dihydropyran-6-one?
The InChIKey is KBBRBALEDSNXLG-IFADMLIFSA-N. The full InChI is InChI=1S/C16H22O4/c1-12(11-17)5-3-6-14(18)7-4-8-15-9-13(2)10-16(19)20-15/h3-6,8,10,14-15,17-18H,7,9,11H2,1-2H3/b6-3-,8-4+,12-5+.
What are the key properties of 2-[(1E,5Z,7E)-4,9-dihydroxy-8-methylnona-1,5,7-trienyl]-4-methyl-2,3-dihydropyran-6-one?
2-[(1E,5Z,7E)-4,9-dihydroxy-8-methylnona-1,5,7-trienyl]-4-methyl-2,3-dihydropyran-6-one has a molecular weight of 278.35 g/mol, XLogP of 2.05, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1E,5Z,7E)-4,9-dihydroxy-8-methylnona-1,5,7-trienyl]-4-methyl-2,3-dihydropyran-6-one is sourced from PubChem (CID 15726668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).